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ASINEX-ZINC04892419

 MMsINC code: MMs00396367
Type: Neutral
Formula: C21H19N3O2S
SMILES:   s1cc(nc1NC(=O)c1ccccc1C)-c1cc2CCN(c2cc1)C(=O)C
InChI:   InChI=1/C21H19N3O2S/c1-13-5-3-4-6-17(13)20(26)23-21-22-18(12-27-21)15-7-8-19-16(11-15)9-10-24(19)14(2)25/h3-8,11-12H,9-10H2,1-2H3,(H,22,23,26)

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Potential Energy
Epot(MMFF94)=115.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -5.98267  SlogP: 4.27979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00562604  Sterimol/B1: 2.39434  Sterimol/B2: 2.74915  Sterimol/B3: 2.81371
  Sterimol/B4: 6.812  Sterimol/L: 19.9645 
 
 Surface and Volume Properties
  Accessible surface: 632.141  Positive charged surface: 362.495  Negative charged surface: 269.647  Volume: 352.125
  Hydrophobic surface: 540.739  Hydrophilic surface: 91.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.