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NCID-ZINC01595934

 MMsINC code: MMs02250106
Type: Neutral
Formula: C17H12S
SMILES:   S=C(c1c2c(ccc1)cccc2)c1ccccc1
InChI:   InChI=1/C17H12S/c18-17(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)16/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.349 g/mol  logS: -6.58885  SlogP: 4.6061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148907  Sterimol/B1: 2.71443  Sterimol/B2: 4.84967  Sterimol/B3: 5.19972
  Sterimol/B4: 6.55428  Sterimol/L: 12.4697 
 
 Surface and Volume Properties
  Accessible surface: 462.861  Positive charged surface: 215.486  Negative charged surface: 238.316  Volume: 251.75
  Hydrophobic surface: 402.78  Hydrophilic surface: 60.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.