Molecule Details

MAR-TRE-6c5ef77a-43 View Submission
N#Cc1ccsc1NC(=O)CCCOc1ccc(Cl)cc1Cl
Molecular Properties
SMILES:
N#Cc1ccsc1NC(=O)CCCOc1ccc(Cl)cc1Cl
MW: 354.0
Fraction sp3: 0.2
HBA: 4
HBD: 1
Rotatable Bonds: 6
TPSA: 62.12
cLogP: 4.72
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-5432202971
MolPort: MolPort-002-287-064

Aliphatic long chain

N#Cc1ccsc1NC(=O)CSc1nc[nH]n1

MAR-TRE-a3327163-35
0.402

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Cn1ccnc1SCC(=O)Nc1sccc1C#N

MAR-TRE-a3327163-61
0.365

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Cc1ccnc(SCC(=O)Nc2sccc2C#N)n1

MAR-TRE-a3327163-20
0.356

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Cc1nnc(SCC(=O)Nc2sccc2C#N)s1

MAR-TRE-a3327163-50
0.353

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N#Cc1cc(Cl)ccc1OCC(=O)O

MAR-TRE-6c5ef77a-77
0.312

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Cc1cc(Cl)ccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-6c5ef77a-96
0.292

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CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C

EDG-MED-0da5ad92-7
0.265

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N#Cc1cccnc1SCC(=O)Nc1ccc(F)c(Cl)c1

MAR-TRE-6c5ef77a-51
0.265

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N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.258

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1Cl

MAR-TRE-1c920f6f-26
0.255

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CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc2cccnc12

UNK-UNK-2ede4078-16
0.253

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CC(=O)c1cc(C#N)c(SCC(=O)Nc2nccs2)nc1C

MAR-TRE-6c5ef77a-68
0.253

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N#Cc1c(NC(=O)CSc2ccccn2)sc2c1CCCCC2

MAR-TRE-14ce9fd6-36
0.252

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N#Cc1cccnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1

MAR-TRE-6c5ef77a-46
0.250

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Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl

MAK-UNK-0cb6a3ad-12
0.250

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Cc1sc(NC(=O)CCCC(=O)O)c(C#N)c1C

MAR-TRE-14ce9fd6-56
0.247

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Cc1c(Cl)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-89
0.245

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N#CC(C(=O)Nc1cccc(Cl)c1)C(=O)c1cccs1

JOH-UNI-c7afdb96-5
0.242

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)c(Cl)c1

MAR-TRE-0fda4e82-29
0.240

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N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1nccs1

MAR-TRE-0fda4e82-63
0.240

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1F

MAR-TRE-1c920f6f-49
0.240

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Cc1cc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)ncn1

MAR-TRE-1c920f6f-12
0.236

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O=C(CSc1nc(O)cc(O)n1)Nc1ccc(Cl)cc1Cl

MAR-TRE-f5c2d31c-14
0.233

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CCc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-33
0.232

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N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.232

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CCOC(=O)c1sc(NC(=O)CSc2ccccn2)c(C#N)c1C

MAR-TRE-0fda4e82-38
0.231

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N#Cc1c(NC(=O)CSc2nc[nH]n2)sc2c1CCCCC2

MAR-TRE-1c920f6f-51
0.231

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N#Cc1c(NC(=O)CSc2ncccn2)sc2c1CCC2

MAR-TRE-0fda4e82-20
0.230

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N#Cc1c(NC(=O)CCl)sc2c1CCCC2

PRO-INS-c91ddbbd-1
0.230

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N#CCNC(=O)COc1ccc(Cl)cc1

MAR-TRE-6c5ef77a-57
0.229

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C=CC(=O)Nc1ccc(Cl)c(C#N)c1

DAV-IMP-59dd6621-1
0.229

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N#Cc1c(NC(=O)CCn2cnnn2)sc2c1CCC2

MAR-TRE-1c920f6f-8
0.228

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N#Cc1c(NC(=O)CSc2ncccn2)sc2c1CCCC2

MAR-TRE-1c920f6f-46
0.228

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1F

MAR-TRE-1c920f6f-30
0.228

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COc1ccc(Cl)cc1OCCNC(=O)c1cc[nH]c(=O)c1

BEN-DND-b89db3f2-4
0.227

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CC(Sc1ncccc1C#N)C(=O)Nc1nccs1

MAR-TRE-6c5ef77a-40
0.227

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N#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-4
0.226

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N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-28
0.225

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CCOc1c(Cl)cc(Cl)cc1CC(=O)Nc1nnc(C)cc1C#N

JUL-TUD-06b2044f-9
0.225

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N#Cc1c(NC(=O)CSc2ncccn2)sc2c1CCCCC2

MAR-TRE-1c920f6f-7
0.225

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N#Cc1c(NC(=O)CCn2cnnn2)sc2c1CCCC2

MAR-TRE-1c920f6f-32
0.225

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CC(=O)c1cc(CSc2nc(-c3cccs3)ccc2C#N)cs1

MAR-TRE-14ce9fd6-83
0.225

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N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-3
0.225

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Cc1cnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-20
0.224

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O=C(CCl)NC1=Nc2cc(C(=O)O)ccc2Sc2ccc(Cl)cc21

AVI-UNI-a66764d4-2
0.224

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N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.223

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O=C(NCc1ccno1)c1ccccc1Oc1ccc(Cl)cc1Cl

BAR-COM-4e090d3a-42
0.223

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N#Cc1cccnc1SCC(=O)Nc1cccc(F)c1

MAR-TRE-0fda4e82-47
0.222

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Cc1csc(NC(=O)CSc2ncccc2C#N)n1

MAR-TRE-6c5ef77a-14
0.222

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COc1ccc(NC(=O)CSc2nc(C)c(C)cc2C#N)cc1

MAR-TRE-a3327163-82
0.222

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Cc1ccc(Cl)cc1NC(=O)CSCC#N

MAR-TRE-14ce9fd6-51
0.222

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N#Cc1cc(Cl)cc(C(=O)NC2=CS(=O)(=O)C=C2Cl)c1

ABI-SAT-4d06482b-5
0.222

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1C

MAR-TRE-14ce9fd6-27
0.222

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COc1ccc(C(=O)CSc2nc(C)ccc2C#N)cc1OC

MAR-TRE-0fda4e82-82
0.221

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Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1

MAR-TRE-1c920f6f-4
0.220

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Cc1ccncc1NC(=O)CCc1nc2cc(Cl)ccc2o1

GAB-REV-70cc3ca5-22
0.219

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Cc1cc(C)c(C#N)c(SCC(=O)Nc2nccs2)n1

MAR-TRE-a3327163-29
0.219

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CC(C)OCCCC(=O)Nc1ccc(C(N)=O)cc1

KEN-ILL-f8fa3277-4
0.218

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COc1ccc(Cl)cc1NC(=O)CSc1nc(N)cc(O)n1

MAR-TRE-f5c2d31c-94
0.218

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Cc1c(F)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-90
0.218

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N#Cc1c(NC(=O)CCC(=O)O)sc2c1CCCCC2

MAR-TRE-14ce9fd6-71
0.217

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N#CC(NC(=O)c1cncnc1)c1ccc(Cl)cc1Cl

MAR-TRE-a9136c7b-48
0.217

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N#Cc1cnc(SCC(=O)Nc2nccs2)nc1N

MAR-TRE-6c5ef77a-22
0.216

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CCc1ccc(CCC(=O)Nc2sc3c(c2C#N)CCCC3)o1

MAR-TRE-0fda4e82-75
0.216

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Cc1c(Cl)cccc1NC(=O)COc1ccc(C#N)cc1

MAR-TRE-1c920f6f-91
0.215

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Cc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-26
0.214

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N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.214

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Cc1ccccc1OCCCC(=O)Nc1ccc(CNC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-10
0.214

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N#Cc1cnc(SCC(=O)Nc2ccc(Cl)c(Br)c2)nc1N

MAR-TRE-6c5ef77a-45
0.214

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N#Cc1cc(C#N)c(SCC(=O)Nc2cccnc2Cl)nc1N

MAR-TRE-d0525fbf-93
0.214

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CCCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-58
0.214

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N#Cc1cnc(SCCCOc2ccc(Cl)cc2)nc1N

MAR-TRE-a3327163-33
0.213

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N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.213

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.212

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Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)n1

MAR-TRE-1c920f6f-5
0.212

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N#Cc1c(NC(=O)CSc2ncn(-c3ccccc3)n2)sc2c1CCCC2

MAR-TRE-14ce9fd6-67
0.212

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COc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-67
0.212

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Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.212

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COC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-0fda4e82-76
0.210

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N#Cc1cccnc1SCC(=O)Nc1cccc(Br)c1

MAR-TRE-1c920f6f-44
0.210

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COc1ccc(Cl)cc1CC(=O)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-3b92565d-4
0.210

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COc1ccc(Cl)cc1CC(=O)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-e1b5ac6b-2
0.210

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N#Cc1ccsc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-44
0.209

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Cc1cnsc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-158bee2a-3
0.209

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1

MAR-TRE-1c920f6f-47
0.208

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N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.208

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CCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-64
0.208

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-3fc3434e-8
0.208

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NC(=O)c1ccc2c(c1)Sc1ccc(Cl)cc1C(NC(=O)CCl)=N2

AVI-UNI-a66764d4-3
0.208

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-ee5ed7c8-8
0.208

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N#Cc1cc(CC(=O)Nc2cncc3ccccc23)cc(Cl)c1F

VLA-UNK-b9c208fe-1
0.208

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O=C(CCOc1cccc(Cl)c1)Nc1cc(=O)[nH]c2ccccc12

NAU-LAT-a5c7d7cb-9
0.208

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCC(=O)c2ccc(C#N)c([N+](=O)[O-])c2)c1

CHO-MSK-6e55470f-23
0.207

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O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(Cl)c1

CHR-SOS-7098f804-2
0.207

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N#Cc1ccsc1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-1
0.207

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O=C(NC(C(=O)O)c1ccc(Cl)cc1Cl)c1cncnc1

MAR-TRE-a9136c7b-66
0.207

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccc(Cl)c1

JOH-UNI-c7afdb96-4
0.207

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N#Cc1ncn(CC(=O)Nc2ccc(Br)cc2Cl)n1

MAT-POS-e10a589d-4
0.206

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N#Cc1cccnc1SCC(=O)Nc1ccc(F)cc1

MAR-TRE-6c5ef77a-66
0.206

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O=C(CCl)NC1=Nc2ccccc2Sc2ccc(Cl)cc21

AVI-UNI-a66764d4-1
0.206

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 23 Jul 2020 20:27:32 +0000