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ASINEX-ZINC01329736

 MMsINC code: MMs00236812
Type: Neutral
Formula: C17H16N4O4S2
SMILES:   S(CC(=O)Nc1ccccc1)c1oc(nn1)-c1ccc(NS(=O)(=O)C)cc1
InChI:   InChI=1/C17H16N4O4S2/c1-27(23,24)21-14-9-7-12(8-10-14)16-19-20-17(25-16)26-11-15(22)18-13-5-3-2-4-6-13/h2-10,21H,11H2,1H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.471 g/mol  logS: -6.80946  SlogP: 2.8389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178478  Sterimol/B1: 2.29863  Sterimol/B2: 3.50095  Sterimol/B3: 4.19488
  Sterimol/B4: 4.77593  Sterimol/L: 23.3047 
 
 Surface and Volume Properties
  Accessible surface: 662.404  Positive charged surface: 340.358  Negative charged surface: 322.047  Volume: 343
  Hydrophobic surface: 416.776  Hydrophilic surface: 245.628
 
 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.