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PUBCHEM-ZINC02000686

 MMsINC code: MMs02842971
Type: Neutral
Formula: C12H10S3
SMILES:   S1SC(=S)C=C(C=C1c1ccccc1)C
InChI:   InChI=1/C12H10S3/c1-9-7-11(14-15-12(13)8-9)10-5-3-2-4-6-10/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.41 g/mol  logS: -6.65114  SlogP: 4.6962  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0332457  Sterimol/B1: 2.12099  Sterimol/B2: 2.49454  Sterimol/B3: 3.5561
  Sterimol/B4: 7.00551  Sterimol/L: 13.6827 
 
 Surface and Volume Properties
  Accessible surface: 440.119  Positive charged surface: 167.342  Negative charged surface: 272.777  Volume: 227.125
  Hydrophobic surface: 364.442  Hydrophilic surface: 75.677
 
 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.