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PUBCHEM-ZINC05762634

 MMsINC code: MMs03376020
Type: Neutral
Formula: C13H12S2
SMILES:   S1c2c3c(ccc2)cccc3SC1(C)C
InChI:   InChI=1/C13H12S2/c1-13(2)14-10-7-3-5-9-6-4-8-11(15-13)12(9)10/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.371 g/mol  logS: -6.16478  SlogP: 4.7737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935569  Sterimol/B1: 1.969  Sterimol/B2: 4.44734  Sterimol/B3: 4.85453
  Sterimol/B4: 4.86177  Sterimol/L: 11.2073 
 
 Surface and Volume Properties
  Accessible surface: 416.936  Positive charged surface: 210.597  Negative charged surface: 198.108  Volume: 219.375
  Hydrophobic surface: 323.803  Hydrophilic surface: 93.133
 
 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.