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PUBCHEM-ZINC05934142

 MMsINC code: MMs03451967
Type: Neutral
Formula: C18H14S2
SMILES:   S(c1ccccc1Sc1ccccc1)c1ccccc1
InChI:   InChI=1/C18H14S2/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20-16-11-5-2-6-12-16/h1-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.442 g/mol  logS: -7.0754  SlogP: 5.989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849556  Sterimol/B1: 3.50616  Sterimol/B2: 3.60969  Sterimol/B3: 3.73724
  Sterimol/B4: 5.02409  Sterimol/L: 16.8497 
 
 Surface and Volume Properties
  Accessible surface: 532.142  Positive charged surface: 276.553  Negative charged surface: 255.588  Volume: 287.5
  Hydrophobic surface: 478.899  Hydrophilic surface: 53.243
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.