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OTAVA-ZINC04671284

 MMsINC code: MMs02585133
Type: Ionized
Formula: C16H16NO4S-
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(=O)[O-])c1cc(ccc1C)C
InChI:   InChI=1/C16H17NO4S/c1-11-3-4-12(2)15(9-11)22(20,21)17-10-13-5-7-14(8-6-13)16(18)19/h3-9,17H,10H2,1-2H3,(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=21.1935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -3.855  SlogP: 1.41184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221606  Sterimol/B1: 2.44286  Sterimol/B2: 3.86913  Sterimol/B3: 6.23186
  Sterimol/B4: 6.38926  Sterimol/L: 14.8376 
 
 Surface and Volume Properties
  Accessible surface: 524.102  Positive charged surface: 262.914  Negative charged surface: 261.188  Volume: 290.75
  Hydrophobic surface: 353.741  Hydrophilic surface: 170.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02585132
OTAVA-ZINC04671284