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ASINEX-ZINC01366664

 MMsINC code: MMs00249138
Type: Neutral
Formula: C21H20N4O2S
SMILES:   s1c(C)c(nc1NC(=O)c1cccnc1)-c1cc2CCN(c2cc1)C(=O)CC
InChI:   InChI=1/C21H20N4O2S/c1-3-18(26)25-10-8-14-11-15(6-7-17(14)25)19-13(2)28-21(23-19)24-20(27)16-5-4-9-22-12-16/h4-7,9,11-12H,3,8,10H2,1-2H3,(H,23,24,27)

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Potential Energy
Epot(MMFF94)=114.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.483 g/mol  logS: -4.76577  SlogP: 4.06489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227041  Sterimol/B1: 2.28415  Sterimol/B2: 4.23888  Sterimol/B3: 4.46268
  Sterimol/B4: 6.1585  Sterimol/L: 20.7116 
 
 Surface and Volume Properties
  Accessible surface: 653.887  Positive charged surface: 427.196  Negative charged surface: 226.691  Volume: 363.5
  Hydrophobic surface: 520.456  Hydrophilic surface: 133.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.