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NCID-ZINC01666933

 MMsINC code: MMs02303069
Type: Neutral
Formula: C14H10S
SMILES:   S(C#Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C14H10S/c1-3-7-13(8-4-1)11-12-15-14-9-5-2-6-10-14/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.3 g/mol  logS: -5.15838  SlogP: 3.78791  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.70629e-07  Sterimol/B1: 2.1837  Sterimol/B2: 2.1863  Sterimol/B3: 3.33971
  Sterimol/B4: 5.32869  Sterimol/L: 14.7019 
 
 Surface and Volume Properties
  Accessible surface: 442.098  Positive charged surface: 208.938  Negative charged surface: 233.16  Volume: 219
  Hydrophobic surface: 442.098  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.