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ASINEX-ZINC04999476

 MMsINC code: MMs00428348
Type: Neutral
Formula: C20H19N3O2S
SMILES:   S(C(C(=O)NCc1ccccc1)C)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C20H19N3O2S/c1-14(19(25)21-13-15-8-4-2-5-9-15)26-20-22-17(12-18(24)23-20)16-10-6-3-7-11-16/h2-12,14H,13H2,1H3,(H,21,25)(H,22,23,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=45.3679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -6.04882  SlogP: 3.2178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579776  Sterimol/B1: 2.29082  Sterimol/B2: 4.40696  Sterimol/B3: 5.81856
  Sterimol/B4: 7.33552  Sterimol/L: 16.1309 
 
 Surface and Volume Properties
  Accessible surface: 638.727  Positive charged surface: 339.386  Negative charged surface: 299.341  Volume: 349
  Hydrophobic surface: 461.321  Hydrophilic surface: 177.406
 
 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.