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ASINEX-ZINC01366667

 MMsINC code: MMs00249140
Type: Neutral
Formula: C21H20N4O2S
SMILES:   s1cc(nc1NC(=O)c1ccncc1)-c1cc2CC(N(c2cc1)C(=O)CC)C
InChI:   InChI=1/C21H20N4O2S/c1-3-19(26)25-13(2)10-16-11-15(4-5-18(16)25)17-12-28-21(23-17)24-20(27)14-6-8-22-9-7-14/h4-9,11-13H,3,10H2,1-2H3,(H,23,24,27)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=101.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.483 g/mol  logS: -4.77959  SlogP: 4.14497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00994625  Sterimol/B1: 2.55197  Sterimol/B2: 2.9898  Sterimol/B3: 3.47153
  Sterimol/B4: 7.29041  Sterimol/L: 20.7053 
 
 Surface and Volume Properties
  Accessible surface: 660.222  Positive charged surface: 417.636  Negative charged surface: 242.586  Volume: 364.875
  Hydrophobic surface: 515.952  Hydrophilic surface: 144.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.