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ASINEX-ZINC01329671

 MMsINC code: MMs00236767
Type: Neutral
Formula: C19H20N4O4S2
SMILES:   S(CC(=O)Nc1ccccc1C)c1oc(nn1)-c1ccc(NS(=O)(=O)CC)cc1
InChI:   InChI=1/C19H20N4O4S2/c1-3-29(25,26)23-15-10-8-14(9-11-15)18-21-22-19(27-18)28-12-17(24)20-16-7-5-4-6-13(16)2/h4-11,23H,3,12H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=78.8236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.525 g/mol  logS: -7.29714  SlogP: 3.53742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031619  Sterimol/B1: 2.47155  Sterimol/B2: 3.75294  Sterimol/B3: 4.89447
  Sterimol/B4: 5.74916  Sterimol/L: 23.1903 
 
 Surface and Volume Properties
  Accessible surface: 707.844  Positive charged surface: 382.111  Negative charged surface: 325.733  Volume: 377.125
  Hydrophobic surface: 462.67  Hydrophilic surface: 245.174
 
 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.