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ASINEX-ZINC00915126

 MMsINC code: MMs00217954
Type: Neutral
Formula: C16H11N3O4S
SMILES:   S(=O)(=O)(NC(=O)C)c1ccc(cc1)-c1oc(cc1)C=C(C#N)C#N
InChI:   InChI=1/C16H11N3O4S/c1-11(20)19-24(21,22)15-5-2-13(3-6-15)16-7-4-14(23-16)8-12(9-17)10-18/h2-8H,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.94728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.347 g/mol  logS: -5.20788  SlogP: 2.20197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751836  Sterimol/B1: 2.1856  Sterimol/B2: 4.51189  Sterimol/B3: 4.71879
  Sterimol/B4: 6.02283  Sterimol/L: 17.7925 
 
 Surface and Volume Properties
  Accessible surface: 560.152  Positive charged surface: 266.722  Negative charged surface: 293.43  Volume: 294.625
  Hydrophobic surface: 314.511  Hydrophilic surface: 245.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.