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OTAVA-ZINC00581580

 MMsINC code: MMs02555432
Type: Neutral
Formula: C14H13NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OC)=O)c1ccccc1
InChI:   InChI=1/C14H13NO4S/c1-19-14(16)11-7-9-12(10-8-11)15-20(17,18)13-5-3-2-4-6-13/h2-10,15H,1H3

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Potential Energy
Epot(MMFF94)=49.9711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.327 g/mol  logS: -3.42845  SlogP: 2.274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134632  Sterimol/B1: 3.78574  Sterimol/B2: 3.9254  Sterimol/B3: 4.34039
  Sterimol/B4: 5.49199  Sterimol/L: 14.1268 
 
 Surface and Volume Properties
  Accessible surface: 501.918  Positive charged surface: 289.204  Negative charged surface: 212.714  Volume: 257.375
  Hydrophobic surface: 380.912  Hydrophilic surface: 121.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.