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PUBCHEM-ZINC02048380

 MMsINC code: MMs02865764
Type: Neutral
Formula: C16H13NS
SMILES:   s1c2c(nc1C(C=C)c1ccccc1)cccc2
InChI:   InChI=1/C16H13NS/c1-2-13(12-8-4-3-5-9-12)16-17-14-10-6-7-11-15(14)18-16/h2-11,13H,1H2/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.353 g/mol  logS: -4.38898  SlogP: 4.6142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157703  Sterimol/B1: 2.12535  Sterimol/B2: 2.70996  Sterimol/B3: 4.52403
  Sterimol/B4: 7.72511  Sterimol/L: 13.2065 
 
 Surface and Volume Properties
  Accessible surface: 476.712  Positive charged surface: 250.633  Negative charged surface: 226.078  Volume: 253.375
  Hydrophobic surface: 412.562  Hydrophilic surface: 64.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.