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ASINEX-ZINC01363801

 MMsINC code: MMs00247739
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-/m0/s1

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Potential Energy
Epot(MMFF94)=56.8642 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: 0.0473792  Sterimol/B1: 3.59463  Sterimol/B2: 4.40978  Sterimol/B3: 4.75707
  Sterimol/B4: 5.18269  Sterimol/L: 21.823 
 
 Surface and Volume Properties
  Accessible surface: 685.888  Positive charged surface: 365.829  Negative charged surface: 286.605  Volume: 383.875
  Hydrophobic surface: 543.276  Hydrophilic surface: 142.612
 
 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.