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ENAMINE-ZINC02640258

 MMsINC code: MMs01268633
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1c2cc(NC(=O)CC(NC(=O)C)c3ccccc3)ccc2nc1C
InChI:   InChI=1/C19H19N3O2S/c1-12(23)20-17(14-6-4-3-5-7-14)11-19(24)22-15-8-9-16-18(10-15)25-13(2)21-16/h3-10,17H,11H2,1-2H3,(H,20,23)(H,22,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=65.4806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -4.09412  SlogP: 3.90622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734299  Sterimol/B1: 3.09089  Sterimol/B2: 4.62742  Sterimol/B3: 4.99231
  Sterimol/B4: 5.08781  Sterimol/L: 18.8945 
 
 Surface and Volume Properties
  Accessible surface: 638.353  Positive charged surface: 365.254  Negative charged surface: 273.099  Volume: 334.25
  Hydrophobic surface: 544.831  Hydrophilic surface: 93.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.