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ASINEX-ZINC01355754

 MMsINC code: MMs00244173
Type: Neutral
Formula: C23H21N3O2S
SMILES:   s1cc(nc1NC(=O)C1CC1)-c1cc2CCN(c2cc1)C(=O)c1cc(ccc1)C
InChI:   InChI=1/C23H21N3O2S/c1-14-3-2-4-18(11-14)22(28)26-10-9-17-12-16(7-8-20(17)26)19-13-29-23(24-19)25-21(27)15-5-6-15/h2-4,7-8,11-13,15H,5-6,9-10H2,1H3,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=151.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -6.28417  SlogP: 4.66989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00718557  Sterimol/B1: 2.52412  Sterimol/B2: 3.33185  Sterimol/B3: 3.58518
  Sterimol/B4: 5.63581  Sterimol/L: 23.1868 
 
 Surface and Volume Properties
  Accessible surface: 686.633  Positive charged surface: 400.008  Negative charged surface: 286.625  Volume: 381.25
  Hydrophobic surface: 549.668  Hydrophilic surface: 136.965
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.