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PUBCHEM-ZINC05934462

 MMsINC code: MMs03452223
Type: Neutral
Formula: C9H10OS2
SMILES:   S1CCS(=O)C1c1ccccc1
InChI:   InChI=1/C9H10OS2/c10-12-7-6-11-9(12)8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.31 g/mol  logS: -2.64054  SlogP: 2.2762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088762  Sterimol/B1: 3.38802  Sterimol/B2: 3.51428  Sterimol/B3: 3.89483
  Sterimol/B4: 4.40628  Sterimol/L: 11.1406 
 
 Surface and Volume Properties
  Accessible surface: 366.601  Positive charged surface: 222.769  Negative charged surface: 143.832  Volume: 178.75
  Hydrophobic surface: 304.647  Hydrophilic surface: 61.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.