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ASINEX-ZINC00329057

 MMsINC code: MMs00119375
Type: Neutral
Formula: C15H13N3O4S
SMILES:   S(=O)(=O)(NCc1oc(cc1)\C=C(\C(=O)N)/C#N)c1ccccc1
InChI:   InChI=1/C15H13N3O4S/c16-9-11(15(17)19)8-12-6-7-13(22-12)10-18-23(20,21)14-4-2-1-3-5-14/h1-8,18H,10H2,(H2,17,19)/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.352 g/mol  logS: -4.04015  SlogP: 1.41678  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.055029  Sterimol/B1: 3.24143  Sterimol/B2: 4.51976  Sterimol/B3: 4.76226
  Sterimol/B4: 5.1979  Sterimol/L: 17.4226 
 
 Surface and Volume Properties
  Accessible surface: 559.87  Positive charged surface: 281.059  Negative charged surface: 278.812  Volume: 287.875
  Hydrophobic surface: 316.28  Hydrophilic surface: 243.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.