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PUBCHEM-ZINC02037136

 MMsINC code: MMs02861684
Type: Neutral
Formula: C11H12S2
SMILES:   S1CCSC1\C=C\c1ccccc1
InChI:   InChI=1/C11H12S2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-7,11H,8-9H2/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.349 g/mol  logS: -3.87759  SlogP: 3.5059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314154  Sterimol/B1: 3.44349  Sterimol/B2: 3.59705  Sterimol/B3: 3.63118
  Sterimol/B4: 4.37493  Sterimol/L: 13.7531 
 
 Surface and Volume Properties
  Accessible surface: 427.712  Positive charged surface: 233.301  Negative charged surface: 194.411  Volume: 204.25
  Hydrophobic surface: 340.498  Hydrophilic surface: 87.214
 
 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.