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ASINEX-ZINC01329733

 MMsINC code: MMs00236811
Type: Neutral
Formula: C19H20N4O4S2
SMILES:   S(CC(=O)Nc1cc(ccc1C)C)c1oc(nn1)-c1ccc(NS(=O)(=O)C)cc1
InChI:   InChI=1/C19H20N4O4S2/c1-12-4-5-13(2)16(10-12)20-17(24)11-28-19-22-21-18(27-19)14-6-8-15(9-7-14)23-29(3,25)26/h4-10,23H,11H2,1-3H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=82.0653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.525 g/mol  logS: -7.44385  SlogP: 3.45574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130836  Sterimol/B1: 1.97907  Sterimol/B2: 3.2942  Sterimol/B3: 3.42415
  Sterimol/B4: 7.68874  Sterimol/L: 23.2993 
 
 Surface and Volume Properties
  Accessible surface: 711.151  Positive charged surface: 384.196  Negative charged surface: 326.955  Volume: 376.125
  Hydrophobic surface: 478.732  Hydrophilic surface: 232.419
 
 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.