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NCID-ZINC01640020

 MMsINC code: MMs02282139
Type: Neutral
Formula: C18H12S
SMILES:   s1cc(c2c1cccc2)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H12S/c1-2-6-14-11-15(10-9-13(14)5-1)17-12-19-18-8-4-3-7-16(17)18/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.36 g/mol  logS: -7.18957  SlogP: 5.7215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516445  Sterimol/B1: 2.65702  Sterimol/B2: 3.35051  Sterimol/B3: 3.47044
  Sterimol/B4: 5.3467  Sterimol/L: 14.7886 
 
 Surface and Volume Properties
  Accessible surface: 482.73  Positive charged surface: 217.668  Negative charged surface: 249.784  Volume: 258.75
  Hydrophobic surface: 482.73  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.