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NCID-ZINC01701868

 MMsINC code: MMs02331305
Type: Neutral
Formula: C18H12S
SMILES:   s1c2c(cc1-c1cc3c(cc1)cccc3)cccc2
InChI:   InChI=1/C18H12S/c1-2-6-14-11-16(10-9-13(14)5-1)18-12-15-7-3-4-8-17(15)19-18/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.36 g/mol  logS: -7.15837  SlogP: 5.7215  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.22588e-07  Sterimol/B1: 2.17696  Sterimol/B2: 2.19304  Sterimol/B3: 4.10258
  Sterimol/B4: 4.37379  Sterimol/L: 16.1893 
 
 Surface and Volume Properties
  Accessible surface: 487.869  Positive charged surface: 220.294  Negative charged surface: 250.636  Volume: 258
  Hydrophobic surface: 487.869  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.