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PUBCHEM-ZINC00400592

 MMsINC code: MMs02675605
Type: Neutral
Formula: C9H10OS2
SMILES:   S(C(=S)OCc1ccccc1)C
InChI:   InChI=1/C9H10OS2/c1-12-9(11)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.31 g/mol  logS: -4.06773  SlogP: 3.1175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527735  Sterimol/B1: 3.09627  Sterimol/B2: 3.61794  Sterimol/B3: 3.61964
  Sterimol/B4: 4.37805  Sterimol/L: 13.8054 
 
 Surface and Volume Properties
  Accessible surface: 403.814  Positive charged surface: 189.645  Negative charged surface: 214.169  Volume: 186.25
  Hydrophobic surface: 287.754  Hydrophilic surface: 116.06
 
 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.