Molecule Details

MAR-TRE-9c797165-68 View Submission
CC(C)(CN)C(=O)Nc1ccc(S(C)(=O)=O)nc1
Molecular Properties
SMILES:
CC(C)(CN)C(=O)Nc1ccc(S(C)(=O)=O)nc1
MW: 271.1
Fraction sp3: 0.45
HBA: 5
HBD: 2
Rotatable Bonds: 4
TPSA: 102.15
cLogP: 0.41
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
MolPort: MolPort-030-163-225

CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cn1

MAR-TRE-9c797165-86
0.463

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CS(=O)(=O)c1ccc(NC(=O)C[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-90
0.426

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CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-96
0.424

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CS(=O)(=O)c1ccc(NC(=O)CC[C@H]2CCNC2)cn1

MAR-TRE-74c6519b-69
0.420

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CS(=O)(=O)c1ccc(N(C(=O)Nc2cccnc2)c2ccccc2)cn1

MAK-UNK-f0bfc2e0-1
0.325

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CC(C)(C)C(=O)NCCC(=O)Nc1ccc(N)nc1

MAR-TRE-9c797165-70
0.296

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CC(C)(C)C(=O)Nc1nc(CC(=O)Nc2ccc(N)nc2)cs1

MAR-TRE-9c797165-33
0.284

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Cc1ccc(NCc2cc(NC(=O)OC(C)(C)C)ccc2Br)cn1

FRA-BIO-8bf1eac9-6
0.263

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Nc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)cn1

MAR-TRE-f6f5f473-97
0.256

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CC(C)(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-67513f76-93
0.253

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Cc1ccc(C2(C(=O)Nc3ccc(N)nc3)CCOCC2)cc1

MAR-TRE-f6f5f473-56
0.253

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CC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-67
0.250

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CC(C)[C@H](C(=O)Nc1ccc(N)nc1)S(=O)(=O)C1CCCCC1

MAR-TRE-f6f5f473-28
0.247

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Cc1noc(C)c1CCC(=O)Nc1ccc(N)nc1

MAR-TRE-4b834d9a-89
0.247

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Cc1noc(CCC(=O)Nc2ccc(N)nc2)n1

MAR-TRE-67513f76-44
0.247

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O=C(CC1CCCCC1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)nc1

MAK-UNK-b2c98f02-3
0.244

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CC(C)(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-9c797165-83
0.244

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C[C@H]1CC[C@@H](CCC(=O)Nc2ccc(N)nc2)O1

MAR-TRE-67513f76-14
0.244

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O=C(NC/C=C/Cl)Nc1cccnc1

MAK-UNK-d1e89583-1
0.243

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CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.242

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CC(C)C(=O)Nc1nc(CC(=O)Nc2ccc(N)nc2)cs1

MAR-TRE-7f7bb9f0-63
0.241

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CCC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-55
0.241

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CCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-9c797165-4
0.241

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Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.240

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CNC(=O)N=[S@@](C)(=O)c1ccc(C(=O)OC)cn1

DAV-AUT-7eb4e0c3-3
0.239

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CCC(C(=O)Nc1cccnc1)N(c1cccc(C)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-24
0.238

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.238

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.238

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CCC(C(=O)Nc1cccnc1)N(c1ccccc1)S(C)(=O)=O

KEI-TRE-d5e2018a-81
0.237

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Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-84
0.236

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COc1ccc(N(CCCC(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-92
0.235

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CC(C)c1noc(CCC(=O)Nc2ccc(N)nc2)n1

MAR-TRE-7f7bb9f0-99
0.235

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CCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-3e4e6814-58
0.235

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

LON-WEI-120e5cf5-17
0.235

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

LON-WEI-120e5cf5-1
0.235

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

AAR-POS-f650c5f2-4
0.235

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

AAR-POS-5507155c-2
0.235

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Cn1cc(S(N)(=O)=O)cc1CC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-37
0.235

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N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.234

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CC1(C)C(=O)NC(=O)N1CC(=O)Nc1ccc(N)nc1

MAR-TRE-7f7bb9f0-20
0.234

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CS(=O)(=O)Cc1ccc(C(=O)Nc2cccnc2)o1

ANT-DIA-3c79be55-4
0.234

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C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(N)nc1)C2=O

MAR-TRE-04c86cea-62
0.233

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.233

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O=C(CCl)Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-6a44bbf2-90
0.232

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CCN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-7f7bb9f0-86
0.231

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COCC(=O)N[C@@H](C(=O)Nc1ccc(N)nc1)C(C)C

MAR-TRE-67513f76-47
0.231

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COc1ccc(NC(=O)C[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)cn1

MAR-TRE-3e4e6814-74
0.231

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COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1

MAR-TRE-3e4e6814-87
0.231

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CCC(C(=O)Nc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-16
0.230

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CCN1CCN(c2ccc(NC(C)=O)cn2)C1=O

MAR-TRE-67513f76-74
0.230

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CS(=O)(=O)c1cccc(S(=O)(=O)NCC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-2
0.229

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O=C(Nc1cccnc1)Nc1cc(Cl)cc(Cl)c1

WAR-XCH-eb7b662f-3
0.229

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COCc1cncc(NC(=O)C(C)(C)C)c1

IAN-BAS-daf5a467-1
0.229

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CS(=O)(=O)c1cc(CNC(=O)c2cncnc2)ccn1

MAR-TRE-be9ff7d2-17
0.228

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O=C(CCl)Nc1cnc(C2CC2)nc1

YOI-UNK-4c10088f-1
0.227

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O=C(C[C@H](CN1CCOCC1)C(=O)O)Nc1ccc(Cl)nc1

MAR-TRE-9c797165-3
0.226

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CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cc(Cl)c(Cl)cc1Cl

KEI-TRE-d5e2018a-89
0.226

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CS(=O)(=O)NCCOC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-1
0.226

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CS(=O)(=O)NCCC1(CC(=O)Nc2cccnc2)CCCCC1

PET-SGC-d0156db4-2
0.226

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CS(=O)(=O)N1CCC(CNC(=O)C(=O)Nc2cccnc2)CC1

MAR-TRE-7f7bb9f0-33
0.226

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.226

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CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1C

MAR-TRE-6a44bbf2-93
0.225

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CCOC(=O)c1nc(S(C)(=O)=O)ncc1Cl

LON-WEI-ff7b210a-5
0.225

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COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1OC

MAR-TRE-3e4e6814-39
0.225

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COc1ccc(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)cn1

MAR-TRE-4b834d9a-78
0.225

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl

MAR-TRE-2fd8122f-52
0.225

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CS(=O)(=O)c1ccc(NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)cc1

MIC-UNK-06e5f114-1
0.224

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C[C@@H](N)[C@@H](C)C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-49
0.224

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(Cl)cc1

MAR-TRE-7f7bb9f0-74
0.224

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CN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-9c797165-77
0.224

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Nc1ccc(NC(=O)CCN2C(=O)CCC2=O)cn1

MAR-TRE-67513f76-99
0.224

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Cc1noc2ncc(NC(=O)[C@@H]3CC[C@H](CN)O3)cc12

MAR-TRE-7f7bb9f0-64
0.224

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CS(=O)(=O)NCC1CC1(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-3
0.224

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COc1ccccc1C[C@@H](C)CC(=O)Nc1ccc(N)nc1

MAR-TRE-f6f5f473-73
0.224

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C[C@@H](C(=O)Nc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O

MAR-TRE-67513f76-32
0.222

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

PET-SGC-d0156db4-1
0.222

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CS(=O)(=O)NCC1CC1(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-9
0.222

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CS(=O)(=O)NCN(C(=O)Nc1cccnc1)c1ccccc1

ASH-UNK-40b46b30-3
0.222

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

PET-SGC-b0f8bd49-1
0.222

View
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

DRE-WAB-ae4a693c-1
0.222

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CCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-3
0.222

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CC(C(=O)Nc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-99
0.222

View
O=C(Nc1cccnc1)Nc1ccc(Cl)s1

DAR-DIA-842b4336-4
0.222

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CS(=O)(=O)NCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-7
0.222

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.222

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Cc1cnc(N)c(CNS(=O)(=O)C(F)(F)F)c1

MAR-UNI-9d4da90d-4
0.222

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CS(=O)(=O)NC[C@H](C(=O)Nc1cccnc1)c1ccccc1

BEN-DND-362d364a-12
0.222

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CCCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-74c6519b-50
0.221

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CCC(C(=O)Nc1cccnc1)N(c1ccccc1F)S(C)(=O)=O

KEI-TRE-d5e2018a-43
0.221

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CC(=O)c1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1

MAR-TRE-4b834d9a-16
0.221

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CC(=O)c1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-7
0.221

View
O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(F)cc1

MAR-TRE-7f7bb9f0-56
0.221

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NC1(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1

MAR-TRE-9c797165-69
0.221

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CCNc1cccc(CC(=O)Nc2cccnc2)c1CCNS(C)(=O)=O

MAD-FNM-74857450-1
0.220

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COc1ccc(CCC(=O)Nc2ccc(N)nc2)cc1OC

MAR-TRE-74c6519b-46
0.220

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CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(N)nc1

MAR-TRE-74c6519b-52
0.220

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CN(C)CC(=O)Nc1ccc(OC2CCNCC2)nc1

MAR-TRE-67513f76-85
0.220

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CC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-42
0.220

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CC(C)SCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-23
0.220

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Nc1ccc(NC(=O)C2CCOCC2)cn1

MAR-TRE-67513f76-75
0.219

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sun, 28 Jun 2020 16:12:13 +0000