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ASINEX-ZINC00829469

 MMsINC code: MMs00184803
Type: Neutral
Formula: C20H19N3O3S
SMILES:   s1cc(nc1NC(=O)C(NC(OCc1ccccc1)=O)C)-c1ccccc1
InChI:   InChI=1/C20H19N3O3S/c1-14(21-20(25)26-12-15-8-4-2-5-9-15)18(24)23-19-22-17(13-27-19)16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3,(H,21,25)(H,22,23,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=61.1524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -5.79802  SlogP: 4.3299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195613  Sterimol/B1: 2.16161  Sterimol/B2: 2.60399  Sterimol/B3: 4.36596
  Sterimol/B4: 6.74988  Sterimol/L: 22.7796 
 
 Surface and Volume Properties
  Accessible surface: 675.431  Positive charged surface: 372.86  Negative charged surface: 302.571  Volume: 357.875
  Hydrophobic surface: 538.367  Hydrophilic surface: 137.064
 
 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.