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ENAMINE-ZINC03238916

 MMsINC code: MMs01323586
Type: Neutral
Formula: C12H9ClOS2
SMILES:   Clc1ccccc1SCC(=O)c1sccc1
InChI:   InChI=1/C12H9ClOS2/c13-9-4-1-2-5-11(9)16-8-10(14)12-6-3-7-15-12/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.788 g/mol  logS: -5.04649  SlogP: 4.3765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00451378  Sterimol/B1: 2.37305  Sterimol/B2: 2.37705  Sterimol/B3: 2.5622
  Sterimol/B4: 6.53831  Sterimol/L: 14.9524 
 
 Surface and Volume Properties
  Accessible surface: 459.747  Positive charged surface: 174.973  Negative charged surface: 284.775  Volume: 230.875
  Hydrophobic surface: 400.007  Hydrophilic surface: 59.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.