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PUBCHEM-ZINC02002124

 MMsINC code: MMs02844084
Type: Neutral
Formula: C12H14S2
SMILES:   S1CCSC1(\C=C\c1ccccc1)C
InChI:   InChI=1/C12H14S2/c1-12(13-9-10-14-12)8-7-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.376 g/mol  logS: -4.38003  SlogP: 3.896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877319  Sterimol/B1: 2.39891  Sterimol/B2: 2.43926  Sterimol/B3: 4.60212
  Sterimol/B4: 5.61516  Sterimol/L: 13.3229 
 
 Surface and Volume Properties
  Accessible surface: 441.819  Positive charged surface: 258.516  Negative charged surface: 183.302  Volume: 220.5
  Hydrophobic surface: 356.323  Hydrophilic surface: 85.496
 
 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.