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PUBCHEM-ZINC02170737

 MMsINC code: MMs02879966
Type: Neutral
Formula: C9H12S2
SMILES:   S(CSC)c1ccc(cc1)C
InChI:   InChI=1/C9H12S2/c1-8-3-5-9(6-4-8)11-7-10-2/h3-6H,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.327 g/mol  logS: -3.57758  SlogP: 3.40762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918535  Sterimol/B1: 3.02247  Sterimol/B2: 3.13415  Sterimol/B3: 3.70173
  Sterimol/B4: 4.76043  Sterimol/L: 12.7031 
 
 Surface and Volume Properties
  Accessible surface: 392.34  Positive charged surface: 211.618  Negative charged surface: 180.722  Volume: 184.875
  Hydrophobic surface: 316.057  Hydrophilic surface: 76.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.