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OTAVA-ZINC05234948

 MMsINC code: MMs02589782
Type: Neutral
Formula: C19H15NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)-c1ccccc1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C19H15NO4S/c21-19(22)16-8-12-18(13-9-16)25(23,24)20-17-10-6-15(7-11-17)14-4-2-1-3-5-14/h1-13,20H,(H,21,22)

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Potential Energy
Epot(MMFF94)=73.3776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.398 g/mol  logS: -5.4425  SlogP: 3.8526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130306  Sterimol/B1: 3.54782  Sterimol/B2: 4.14117  Sterimol/B3: 4.15709
  Sterimol/B4: 6.80354  Sterimol/L: 15.2213 
 
 Surface and Volume Properties
  Accessible surface: 578.461  Positive charged surface: 278.894  Negative charged surface: 289.309  Volume: 315.5
  Hydrophobic surface: 400.723  Hydrophilic surface: 177.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02589783
OTAVA-ZINC05234948