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ENAMINE-ZINC05130083

 MMsINC code: MMs01592017
Type: Neutral
Formula: C16H13NS
SMILES:   s1c2c(nc1\C=C\c1ccc(cc1)C)cccc2
InChI:   InChI=1/C16H13NS/c1-12-6-8-13(9-7-12)10-11-16-17-14-4-2-3-5-15(14)18-16/h2-11H,1H3/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.353 g/mol  logS: -4.62301  SlogP: 4.77512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00246057  Sterimol/B1: 2.18036  Sterimol/B2: 2.51213  Sterimol/B3: 3.60972
  Sterimol/B4: 4.33175  Sterimol/L: 17.1666 
 
 Surface and Volume Properties
  Accessible surface: 499.58  Positive charged surface: 249.471  Negative charged surface: 250.108  Volume: 251.875
  Hydrophobic surface: 466.553  Hydrophilic surface: 33.027
 
 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.