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ASINEX-ZINC00436433

 MMsINC code: MMs00134822
Type: Neutral
Formula: C17H11FN2O3S
SMILES:   S(=O)(=O)(Nc1ccc(F)cc1)c1c2c3c(ccc2)C(=O)Nc3cc1
InChI:   InChI=1/C17H11FN2O3S/c18-10-4-6-11(7-5-10)20-24(22,23)15-9-8-14-16-12(15)2-1-3-13(16)17(21)19-14/h1-9,20H,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.35 g/mol  logS: -5.54407  SlogP: 3.3454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274554  Sterimol/B1: 2.5501  Sterimol/B2: 4.44757  Sterimol/B3: 5.00741
  Sterimol/B4: 7.1954  Sterimol/L: 12.8736 
 
 Surface and Volume Properties
  Accessible surface: 505.15  Positive charged surface: 244.998  Negative charged surface: 253.159  Volume: 281.375
  Hydrophobic surface: 348.627  Hydrophilic surface: 156.523
 
 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.