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ASINEX-ZINC00199742

 MMsINC code: MMs00091019
Type: Neutral
Formula: C11H9FN2O4S
SMILES:   S(=O)(=O)(NNC(=O)c1occc1)c1ccc(F)cc1
InChI:   InChI=1/C11H9FN2O4S/c12-8-3-5-9(6-4-8)19(16,17)14-13-11(15)10-2-1-7-18-10/h1-7,14H,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.267 g/mol  logS: -3.60444  SlogP: 1.042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586905  Sterimol/B1: 2.92008  Sterimol/B2: 3.40642  Sterimol/B3: 3.97138
  Sterimol/B4: 5.90971  Sterimol/L: 13.8928 
 
 Surface and Volume Properties
  Accessible surface: 470.593  Positive charged surface: 199.031  Negative charged surface: 271.562  Volume: 226.375
  Hydrophobic surface: 330.938  Hydrophilic surface: 139.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.