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PUBCHEM-ZINC02040912

 MMsINC code: MMs02862945
Type: Neutral
Formula: C12H8S
SMILES:   s1c2c3c(ccc2cc1)cccc3
InChI:   InChI=1/C12H8S/c1-2-4-11-9(3-1)5-6-10-7-8-13-12(10)11/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.262 g/mol  logS: -4.76319  SlogP: 4.0545  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.99813e-07  Sterimol/B1: 2.18414  Sterimol/B2: 2.18586  Sterimol/B3: 4.24451
  Sterimol/B4: 4.50515  Sterimol/L: 11.6351 
 
 Surface and Volume Properties
  Accessible surface: 366.823  Positive charged surface: 159.05  Negative charged surface: 191.166  Volume: 179.5
  Hydrophobic surface: 366.823  Hydrophilic surface: 0
 
 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.