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PUBCHEM-ZINC00330099

 MMsINC code: MMs02656367
Type: Neutral
Formula: C12H10S2
SMILES:   S(C(=S)c1cc2c(cc1)cccc2)C
InChI:   InChI=1/C12H10S2/c1-14-12(13)11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.344 g/mol  logS: -5.86879  SlogP: 3.8783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126307  Sterimol/B1: 2.57835  Sterimol/B2: 3.56493  Sterimol/B3: 3.98531
  Sterimol/B4: 4.42848  Sterimol/L: 13.9997 
 
 Surface and Volume Properties
  Accessible surface: 416.155  Positive charged surface: 180.7  Negative charged surface: 225.14  Volume: 210
  Hydrophobic surface: 323.219  Hydrophilic surface: 92.936
 
 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.