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PUBCHEM-ZINC00357777

 MMsINC code: MMs02662080
Type: Neutral
Formula: C16H13NS
SMILES:   s1c2cc(ccc2nc1C)\C=C\c1ccccc1
InChI:   InChI=1/C16H13NS/c1-12-17-15-10-9-14(11-16(15)18-12)8-7-13-5-3-2-4-6-13/h2-11H,1H3/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.353 g/mol  logS: -4.93646  SlogP: 4.77512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0027145  Sterimol/B1: 2.1906  Sterimol/B2: 2.51192  Sterimol/B3: 3.6589
  Sterimol/B4: 4.48164  Sterimol/L: 17.241 
 
 Surface and Volume Properties
  Accessible surface: 496.188  Positive charged surface: 250.411  Negative charged surface: 245.777  Volume: 250.25
  Hydrophobic surface: 473.163  Hydrophilic surface: 23.025
 
 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.