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ASINEX-ZINC01363881

 MMsINC code: MMs00247775
Type: Neutral
Formula: C21H24N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccc(cc1)CC)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C21H24N6O3S/c1-2-16-5-7-18(8-6-16)23-21(28)17-4-3-13-26(14-17)31(29,30)20-11-9-19(10-12-20)27-15-22-24-25-27/h5-12,15,17H,2-4,13-14H2,1H3,(H,23,28)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=77.4697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.528 g/mol  logS: -4.26132  SlogP: 2.26407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041386  Sterimol/B1: 2.41416  Sterimol/B2: 4.29114  Sterimol/B3: 5.46585
  Sterimol/B4: 7.34424  Sterimol/L: 21.2377 
 
 Surface and Volume Properties
  Accessible surface: 706.819  Positive charged surface: 390.633  Negative charged surface: 282.676  Volume: 397.125
  Hydrophobic surface: 548.781  Hydrophilic surface: 158.038
 
 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.