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ASINEX-ZINC00830723

 MMsINC code: MMs00185264
Type: Neutral
Formula: C21H19N5O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(N\C=C/2\C(=NN(C\2=O)c2ccc(cc2)C)C)cc1
InChI:   InChI=1/C21H19N5O3S2/c1-14-3-7-17(8-4-14)26-20(27)19(15(2)24-26)13-23-16-5-9-18(10-6-16)31(28,29)25-21-22-11-12-30-21/h3-13,23H,1-2H3,(H,22,25)/b19-13+

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Potential Energy
Epot(MMFF94)=119.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.547 g/mol  logS: -5.65531  SlogP: 3.97082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036975  Sterimol/B1: 3.94593  Sterimol/B2: 4.38656  Sterimol/B3: 4.40196
  Sterimol/B4: 6.87813  Sterimol/L: 20.1504 
 
 Surface and Volume Properties
  Accessible surface: 703.034  Positive charged surface: 373.565  Negative charged surface: 329.469  Volume: 393.125
  Hydrophobic surface: 531.652  Hydrophilic surface: 171.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.