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CHEMBRIDGE-ZINC00943231

 MMsINC code: MMs00646583
Type: Neutral
Formula: C19H17N3O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)\C(=C/c1ccccc1)\C#N
InChI:   InChI=1/C19H17N3O2S/c20-11-13(10-12-6-2-1-3-7-12)18(24)22-19-16(17(21)23)14-8-4-5-9-15(14)25-19/h1-3,6-7,10H,4-5,8-9H2,(H2,21,23)(H,22,24)/b13-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.43 g/mol  logS: -5.55359  SlogP: 3.27142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563894  Sterimol/B1: 2.53209  Sterimol/B2: 3.09799  Sterimol/B3: 3.66583
  Sterimol/B4: 9.09324  Sterimol/L: 15.1852 
 
 Surface and Volume Properties
  Accessible surface: 591.336  Positive charged surface: 362.804  Negative charged surface: 228.533  Volume: 326.125
  Hydrophobic surface: 410.682  Hydrophilic surface: 180.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.