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OTAVA-ZINC04671156

 MMsINC code: MMs02585117
Type: Neutral
Formula: C15H15NO4S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H15NO4S/c17-15(18)11-14(12-7-3-1-4-8-12)16-21(19,20)13-9-5-2-6-10-13/h1-10,14,16H,11H2,(H,17,18)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=19.2737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -2.86852  SlogP: 2.2764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297474  Sterimol/B1: 2.39249  Sterimol/B2: 3.85369  Sterimol/B3: 5.08643
  Sterimol/B4: 7.67693  Sterimol/L: 11.3788 
 
 Surface and Volume Properties
  Accessible surface: 504.426  Positive charged surface: 261.483  Negative charged surface: 242.943  Volume: 273.25
  Hydrophobic surface: 353.961  Hydrophilic surface: 150.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02585118
OTAVA-ZINC04671156