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NCID-ZINC01579109

 MMsINC code: MMs02236968
Type: Neutral
Formula: C16H12S
SMILES:   S(c1c2c(ccc1)cccc2)c1ccccc1
InChI:   InChI=1/C16H12S/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.338 g/mol  logS: -6.10802  SlogP: 4.991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744548  Sterimol/B1: 3.60356  Sterimol/B2: 3.76025  Sterimol/B3: 4.2741
  Sterimol/B4: 4.5386  Sterimol/L: 14.408 
 
 Surface and Volume Properties
  Accessible surface: 455.641  Positive charged surface: 230.859  Negative charged surface: 214.607  Volume: 236.5
  Hydrophobic surface: 428.774  Hydrophilic surface: 26.867
 
 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.