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COMGENEX-ZINC04373814

MMsINC code: MMs01133453

Type: Neutral
Formula: C17H21ClN2O2S
SMILES:   Clc1ccccc1C1SCC(N1C(=O)C(C)C)C(=O)NC1CC1
InChI:   InChI=1/C17H21ClN2O2S/c1-10(2)16(22)20-14(15(21)19-11-7-8-11)9-23-17(20)12-5-3-4-6-13(12)18/h3-6,10-11,14,17H,7-9H2,1-2H3,(H,19,21)/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.886 g/mol  logS: -4.31661  SlogP: 3.3127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170811  Sterimol/B1: 2.20324  Sterimol/B2: 3.09596  Sterimol/B3: 5.50601
  Sterimol/B4: 7.12319  Sterimol/L: 15.4501 
 
 Surface and Volume Properties
  Accessible surface: 574.66  Positive charged surface: 324.16  Negative charged surface: 250.5  Volume: 327.375
  Hydrophobic surface: 417.766  Hydrophilic surface: 156.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.