Molecule Details

MAT-POS-ea426761-4 View Submission
O=C(CSc1nc2ccccc2o1)NCCSCc1ccco1
Molecular Properties
SMILES:
O=C(CSc1nc2ccccc2o1)NCCSCc1ccco1
MW: 348.06
Fraction sp3: 0.25
HBA: 6
HBD: 1
Rotatable Bonds: 8
TPSA: 68.27
cLogP: 3.56
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-2235425973
MolPort: MolPort-001-809-274

Aliphatic long chain

Long aliphatic chain

CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CSc1nc2ccccc2o1

TAT-ENA-80bfd3e5-6
0.327

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OCCn1c(CSc2nc3ccccc3o2)nc2ccc(Cl)cc21

MAT-POS-e10a589d-1
0.320

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N#Cc1cccc(CSc2nc3ccccc3o2)c1

MAR-TRE-14ce9fd6-31
0.319

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N#Cc1ccc(CSc2nc3ccccc3o2)c(Cl)c1

MAR-TRE-14ce9fd6-24
0.312

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O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1

IND-SYN-6c8299e8-1
0.284

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CCc1nc(SCC(=O)NCc2ccco2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-2
0.275

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O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1cccnc1Cl

MAR-TRE-4b834d9a-29
0.263

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CC(=O)NCCc1c[nH]c2c(Nc3nc4ccccc4o3)cc(F)cc12

GAB-REV-4a4e2ff3-18
0.259

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Cn1c(=O)c(=O)n(CC(=O)NCCc2ccco2)c2cccnc21

MAR-TRE-67513f76-18
0.252

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O=C(NNc1nc2ccccc2o1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-4
0.248

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N#Cc1cnc(SCC(=O)NCCc2ccccc2)nc1N

MAR-TRE-0fda4e82-1
0.245

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CCc1nc(SCC(=O)NCCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-24
0.243

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CC(CNC(=O)c1cnc2ccccn12)Nc1nc2ccccc2o1

WIL-UNI-d4749f31-41
0.241

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CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1

KEI-TRE-6cfd789b-2
0.240

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CC(=O)NCCc1c[nH]c2c(NCc3nc4ccccc4o3)cc(F)cc12

GAB-REV-4a4e2ff3-16
0.239

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O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.239

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C=CC(=O)N1CCNC(=O)[C@@H]1Cc1nc2ccccc2o1

DAV-IMP-59dd6621-2
0.238

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O=C(CCC(=O)Nc1cccnc1)NCc1ccco1

MAR-TRE-67513f76-87
0.237

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COCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21

MAR-LAB-ff9967db-3
0.236

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Cc1ccc(N(Cc2ccco2)C(=O)Cn2nnc3ccccc3c2=O)cc1

UNK-UNK-2ede4078-72
0.234

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CCNc1ncc(C#N)cc1CNc1nc2ccccc2o1

GAB-REV-df64cf17-15
0.233

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CC(=O)Nc1ccc(OCC(=O)NCc2ccco2)nc1

MAR-TRE-9c797165-10
0.232

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Cn1c(=O)c(=O)n(CC(=O)NCc2ccco2)c2cccnc21

MAR-TRE-7f7bb9f0-17
0.231

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccco2)c2cccnc21

MAR-TRE-7f7bb9f0-85
0.231

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COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1

MAR-LAB-ff9967db-27
0.230

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O=C(C[C@H](NCc1ccco1)C(=O)O)Nc1cccnc1

MAR-TRE-9c797165-8
0.230

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O=C(Cn1ccc2ccc(N3CCOCC3)nc21)NCc1ccco1

MAR-TRE-3159af1a-28
0.229

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Nc1ccccc1CNC(=O)CCSc1nc2ccccc2s1

AAR-UNI-c25c2f1e-76
0.229

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CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21

MAR-LAB-ff9967db-19
0.227

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Clc1nc2ccccc2cc1-c1nc2ccccc2o1

DRV-DNY-5c7d8ee8-3
0.226

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COc1ccc(CNc2nc(C)c(C(=O)NCc3ccco3)s2)cc1

MAR-TRE-fd17a9b8-81
0.224

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O=C(NCCCSc1nc2ccccc2s1)NC1CCCC1

AAR-UNI-c25c2f1e-69
0.224

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CN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-72
0.224

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O=C(NCCCN1CCOCC1)C(=O)NCc1ccco1

MAR-TRE-fd17a9b8-68
0.222

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCc1ccco1

MAR-TRE-d0525fbf-65
0.220

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O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccco1

MAT-POS-b5746674-61
0.220

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O=C(CN(Cc1ccco1)C(=O)CCl)Nc1ccccc1C(F)(F)F

TAT-ENA-80bfd3e5-28
0.219

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Cn1cc(NC(=O)NCCN(Cc2ccco2)C2CCCC2)c2ccccc2c1=O

MAT-POS-b5746674-35
0.218

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O=C(Cc1ccc(NC(=O)N2CCSc3ncccc32)cc1)NCCc1ccco1

MAR-TRE-4b834d9a-91
0.218

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OCCN1CCN(c2nc(NCc3ccco3)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-89
0.218

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Cc1ccc(SCC(=O)NCCCn2nc3ccccn3c2=O)cc1

AAR-UNI-c25c2f1e-85
0.218

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c1ccc2oc(C3CCCN(Cc4cnc5cnccn45)C3)nc2c1

WIL-UNI-d4749f31-25
0.217

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O=C(CCc1ccco1)NCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-82
0.217

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O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC1CC1

AAR-UNI-c25c2f1e-68
0.217

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O=C(Cn1ncn2nccc2c1=O)N(Cc1ccco1)c1ccccc1

UNK-UNK-2ede4078-49
0.217

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O=C(CSc1ccccc1)NCCCNC(=O)[C@@H]1CCCc2ccccc21

AAR-UNI-c25c2f1e-1
0.216

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CCCN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-54
0.216

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Cc1nc(C#N)c(NCc2ccco2)o1

MAR-TRE-6c5ef77a-53
0.215

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[O-][S+](Cc1ccco1)SCc1ccco1

TIA-UNK-70c9651e-1
0.214

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O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cncnc1

MAR-TRE-799db12b-60
0.214

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O=S(=O)(NCCc1ccccc1)C(NCc1ccco1)c1cccc(F)c1

SUG-SAT-4be79373-4
0.213

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CC(=O)SCCNC(=O)CNCCc1ccccc1

MAK-UNK-194150d3-12
0.213

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O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)NCc1ccco1

MAR-TRE-3e4e6814-33
0.212

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Cc1cc(O)nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1

MAR-TRE-f5c2d31c-84
0.212

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CC(NC(=O)c1cncnc1)C(=O)NCc1ccco1

MAR-TRE-be9ff7d2-68
0.212

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O=C(NCc1cccc(C(=O)NCc2ccco2)c1)c1cncnc1

MAR-TRE-66ac689e-33
0.212

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O=C(CCC1NC(=O)c2ccccc2NC1=O)NCc1ccco1

MAR-TRE-fd17a9b8-19
0.211

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N#Cc1nn(CC(=O)N(Cc2ccco2)c2ccccc2)c2ccccc12

UNK-UNK-2ede4078-36
0.211

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Cc1sc2nc(CCNC(=O)CSc3ccccn3)[nH]c(=O)c2c1C

MAR-TRE-c8530538-58
0.211

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O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCc1ccco1

MAR-TRE-4b834d9a-50
0.211

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCCc1ccccc1

MAR-TRE-04c86cea-27
0.210

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Cn1cccc1C(=O)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1

UNK-UNK-2ede4078-2
0.210

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Cc1c(C#N)c(NC(=O)CCl)n(Cc2ccco2)c1C

MAR-TRE-6a44bbf2-40
0.210

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O=C(NCCSc1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-58
0.210

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O=C(CCCCC1SCC2NC(=O)NC21)NCc1ccco1

MAR-TRE-fd17a9b8-28
0.209

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CCN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-67513f76-10
0.209

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O=C(CCc1ccco1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-33
0.208

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O=CSCCNC(=O)CCNCCc1ccccc1

MAK-UNK-194150d3-8
0.208

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Cc1cc(O)nc(SCC(=O)Nc2ccccc2Br)n1

MAR-TRE-f5c2d31c-49
0.208

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COc1ncccc1NC(=O)C(=O)NCc1ccco1

MAR-TRE-67513f76-100
0.206

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CCc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-36
0.206

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O=C(COCc1cc(-c2ccco2)on1)NC1CCCCC1

MAR-TRE-fd17a9b8-96
0.206

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O=C(CSCc1nc(O)c2ccccc2n1)Nc1cccnc1

MAR-TRE-04c86cea-71
0.206

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CC(CCc1ccco1)NC(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-4d77710c-39
0.204

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O=C(CCCNC(=O)c1ccco1)NCCn1ccc2ccccc21

AAR-UNI-c25c2f1e-91
0.204

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CC(CCc1ccco1)NC(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-5e7d1b3e-39
0.204

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Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-95
0.204

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CN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

KHR-WEI-75c61062-2
0.204

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O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)Nc1cccnc1Cl

MAR-TRE-4b834d9a-1
0.203

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Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)NCc4ccco4)CC3)nc2)cc1

MAR-TRE-3e4e6814-13
0.203

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O=C(COc1ccccc1)NCCc1ccccc1

ALE-UNK-fca05062-4
0.202

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CC(C)Cn1cc(NC(=O)NCc2ccco2)c2ccccc2c1=O

LON-WEI-4d77710c-44
0.202

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CC(C)Cn1cc(NC(=O)NCc2ccco2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-44
0.202

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O=C(CCCSc1ccc(NC(=O)C2CC2)nn1)Nc1cccnc1

MAR-TRE-04c86cea-31
0.202

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccco3)c3cccnc32)cc1

MAR-TRE-74c6519b-92
0.202

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccco1

MAR-TRE-9c797165-23
0.202

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Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

MAT-POS-b5746674-37
0.202

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Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

LON-WEI-4d77710c-59
0.202

View
Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-59
0.202

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O=S(=O)(NCCc1ccccc1)c1c(F)cccc1CNCc1ccco1

SUG-SAT-4be79373-1
0.200

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C[C@H](Cc1ccco1)NC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21

MAR-TRE-7f7bb9f0-57
0.200

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COc1ccccc1CCNC(=O)C(N)c1ccco1

MAR-LAB-ca4662a6-6
0.200

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O=C(Cc1cccc(Cl)c1)Nc1onc2ccccc12

VLA-UNK-4cf5aa07-2
0.200

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Cc1cc2c(=O)n(CC(=O)NCCc3ccccc3)c3cccnc3n2n1

MAR-TRE-74c6519b-60
0.198

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CNCn1nncc1CC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C

BAR-COM-655b106d-7
0.198

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CCC(=O)NCCC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1

JUA-UNI-b93289a4-5
0.198

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O=C(CCl)N1N=C(c2cc3ccccc3o2)CC1c1ccco1

TAT-ENA-80bfd3e5-15
0.198

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Cc1cccc(SCC(=O)NCCNC(=O)c2cccc(F)c2)c1

AAR-UNI-c25c2f1e-94
0.198

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O=S(=O)(NCCc1ccccc1)C(Cc1cccc(F)c1)Cc1ccco1

SUG-SAT-4be79373-2
0.198

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O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21

JAN-GHE-5a013bed-2
0.198

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Discussion:

Contributor: Matt Robinson, PostEra - Wed, 22 Jul 2020 01:37:25 +0000