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ASINEX-ZINC04860767

 MMsINC code: MMs00387476
Type: Neutral
Formula: C21H26N4O2S
SMILES:   S(CC(=O)NC(CC)C)c1nnc(n1CCc1ccccc1)-c1ccoc1C
InChI:   InChI=1/C21H26N4O2S/c1-4-15(2)22-19(26)14-28-21-24-23-20(18-11-13-27-16(18)3)25(21)12-10-17-8-6-5-7-9-17/h5-9,11,13,15H,4,10,12,14H2,1-3H3,(H,22,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=57.1395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.531 g/mol  logS: -6.95636  SlogP: 4.36239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592887  Sterimol/B1: 1.9895  Sterimol/B2: 5.66235  Sterimol/B3: 6.32604
  Sterimol/B4: 7.23926  Sterimol/L: 17.8023 
 
 Surface and Volume Properties
  Accessible surface: 711.07  Positive charged surface: 418.696  Negative charged surface: 292.373  Volume: 393.5
  Hydrophobic surface: 557.26  Hydrophilic surface: 153.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.