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PUBCHEM-ZINC06251973

 MMsINC code: MMs03639369
Type: Neutral
Formula: C14H10Cl2OS
SMILES:   Clc1cccc(Cl)c1SCC(=O)c1ccccc1
InChI:   InChI=1/C14H10Cl2OS/c15-11-7-4-8-12(16)14(11)18-9-13(17)10-5-2-1-3-6-10/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.205 g/mol  logS: -5.97411  SlogP: 4.9684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794572  Sterimol/B1: 3.20772  Sterimol/B2: 4.74507  Sterimol/B3: 4.75899
  Sterimol/B4: 5.23404  Sterimol/L: 14.8873 
 
 Surface and Volume Properties
  Accessible surface: 502.157  Positive charged surface: 196.55  Negative charged surface: 305.606  Volume: 256.875
  Hydrophobic surface: 446.785  Hydrophilic surface: 55.372
 
 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.