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ASINEX-ZINC00811636

 MMsINC code: MMs00175604
Type: Neutral
Formula: C17H15FN2O4S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ccc(F)cc1
InChI:   InChI=1/C17H15FN2O4S/c18-12-5-7-13(8-6-12)25(23,24)20-16(17(21)22)9-11-10-19-15-4-2-1-3-14(11)15/h1-8,10,16,19-20H,9H2,(H,21,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.381 g/mol  logS: -3.63295  SlogP: 2.28117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12374  Sterimol/B1: 2.38617  Sterimol/B2: 2.73065  Sterimol/B3: 4.58361
  Sterimol/B4: 6.67511  Sterimol/L: 15.2774 
 
 Surface and Volume Properties
  Accessible surface: 545.689  Positive charged surface: 280.339  Negative charged surface: 262.554  Volume: 307.75
  Hydrophobic surface: 376.691  Hydrophilic surface: 168.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00175605
ASINEX-ZINC00811636