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NCID-ZINC01861806

 MMsINC code: MMs02373930
Type: Neutral
Formula: C18H12S3
SMILES:   s1c(c(cc1-c1ccccc1)-c1sccc1)-c1sccc1
InChI:   InChI=1/C18H12S3/c1-2-6-13(7-3-1)17-12-14(15-8-4-10-19-15)18(21-17)16-9-5-11-20-16/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.492 g/mol  logS: -7.50047  SlogP: 6.8721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272145  Sterimol/B1: 3.40783  Sterimol/B2: 3.54232  Sterimol/B3: 5.18902
  Sterimol/B4: 5.887  Sterimol/L: 15.4815 
 
 Surface and Volume Properties
  Accessible surface: 540.026  Positive charged surface: 234.103  Negative charged surface: 305.923  Volume: 298.75
  Hydrophobic surface: 540.026  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.