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CHEMBRIDGE-ZINC02848641

 MMsINC code: MMs00726576
Type: Neutral
Formula: C17H14N2O2S
SMILES:   S(Cc1ccccc1)C=1NC(=O)CC(C=1C#N)c1occc1
InChI:   InChI=1/C17H14N2O2S/c18-10-14-13(15-7-4-8-21-15)9-16(20)19-17(14)22-11-12-5-2-1-3-6-12/h1-8,13H,9,11H2,(H,19,20)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.377 g/mol  logS: -5.02344  SlogP: 3.81808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688291  Sterimol/B1: 3.56514  Sterimol/B2: 3.56641  Sterimol/B3: 3.65686
  Sterimol/B4: 6.34405  Sterimol/L: 17.064 
 
 Surface and Volume Properties
  Accessible surface: 549.775  Positive charged surface: 274.003  Negative charged surface: 275.771  Volume: 288.375
  Hydrophobic surface: 395.448  Hydrophilic surface: 154.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.