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ASINEX-ZINC01363803

 MMsINC code: MMs00247740
Type: Neutral
Formula: C20H22N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccccc1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C20H22N6O3S/c27-20(21-13-16-5-2-1-3-6-16)17-7-4-12-25(14-17)30(28,29)19-10-8-18(9-11-19)26-15-22-23-24-26/h1-3,5-6,8-11,15,17H,4,7,12-14H2,(H,21,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=55.9605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.501 g/mol  logS: -3.21622  SlogP: 1.6458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109972  Sterimol/B1: 3.47482  Sterimol/B2: 4.57342  Sterimol/B3: 5.04415
  Sterimol/B4: 8.09008  Sterimol/L: 16.2288 
 
 Surface and Volume Properties
  Accessible surface: 679.668  Positive charged surface: 361.473  Negative charged surface: 284.375  Volume: 381.25
  Hydrophobic surface: 530.432  Hydrophilic surface: 149.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.