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CHEMDIV-ZINC06752015

 MMsINC code: MMs01015139
Type: Neutral
Formula: C18H12ClNOS2
SMILES:   Clc1ccccc1NC(=O)c1sc-2c(c1)CSc1c-2cccc1
InChI:   InChI=1/C18H12ClNOS2/c19-13-6-2-3-7-14(13)20-18(21)16-9-11-10-22-15-8-4-1-5-12(15)17(11)23-16/h1-9H,10H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.885 g/mol  logS: -7.43481  SlogP: 6.1929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017558  Sterimol/B1: 2.15604  Sterimol/B2: 2.66677  Sterimol/B3: 3.88774
  Sterimol/B4: 7.13279  Sterimol/L: 17.7781 
 
 Surface and Volume Properties
  Accessible surface: 561.71  Positive charged surface: 246.485  Negative charged surface: 315.225  Volume: 309.125
  Hydrophobic surface: 477.196  Hydrophilic surface: 84.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.