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ASINEX-ZINC04999580

 MMsINC code: MMs00428453
Type: Neutral
Formula: C13H13FN2O3S
SMILES:   S(=O)(=O)(NCc1ncccc1)c1cc(F)c(OC)cc1
InChI:   InChI=1/C13H13FN2O3S/c1-19-13-6-5-11(8-12(13)14)20(17,18)16-9-10-4-2-3-7-15-10/h2-8,16H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.322 g/mol  logS: -2.2309  SlogP: 1.9742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814599  Sterimol/B1: 2.9955  Sterimol/B2: 3.96691  Sterimol/B3: 4.32694
  Sterimol/B4: 6.4483  Sterimol/L: 15.9107 
 
 Surface and Volume Properties
  Accessible surface: 505.252  Positive charged surface: 301.753  Negative charged surface: 203.499  Volume: 252.75
  Hydrophobic surface: 398.375  Hydrophilic surface: 106.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.