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ASINEX-ZINC01329864

 MMsINC code: MMs00236890
Type: Neutral
Formula: C19H20N4O4S2
SMILES:   S(CC(=O)Nc1ccc(cc1)CC)c1oc(nn1)-c1ccc(NS(=O)(=O)C)cc1
InChI:   InChI=1/C19H20N4O4S2/c1-3-13-4-8-15(9-5-13)20-17(24)12-28-19-22-21-18(27-19)14-6-10-16(11-7-14)23-29(2,25)26/h4-11,23H,3,12H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=74.2391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.525 g/mol  logS: -7.7986  SlogP: 3.40127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141884  Sterimol/B1: 2.61004  Sterimol/B2: 3.11653  Sterimol/B3: 4.20804
  Sterimol/B4: 4.9543  Sterimol/L: 25.3934 
 
 Surface and Volume Properties
  Accessible surface: 724.021  Positive charged surface: 394.254  Negative charged surface: 329.767  Volume: 376.875
  Hydrophobic surface: 457.505  Hydrophilic surface: 266.516
 
 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.