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NCID-ZINC01758144

 MMsINC code: MMs02365815
Type: Neutral
Formula: C14H10S
SMILES:   s1cc2c(cccc2)c1-c1ccccc1
InChI:   InChI=1/C14H10S/c1-2-6-11(7-3-1)14-13-9-5-4-8-12(13)10-15-14/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.3 g/mol  logS: -5.31169  SlogP: 4.5683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466041  Sterimol/B1: 2.71424  Sterimol/B2: 2.88034  Sterimol/B3: 3.87138
  Sterimol/B4: 5.22606  Sterimol/L: 12.5554 
 
 Surface and Volume Properties
  Accessible surface: 414.878  Positive charged surface: 186.994  Negative charged surface: 218.129  Volume: 209.25
  Hydrophobic surface: 414.878  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.