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MAYBRIDGE-ZINC00143579

 MMsINC code: MMs02140100
Type: Neutral
Formula: C14H13NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(OC)=O)c1ccccc1
InChI:   InChI=1/C14H13NO4S/c1-19-14(16)11-6-5-7-12(10-11)15-20(17,18)13-8-3-2-4-9-13/h2-10,15H,1H3

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Potential Energy
Epot(MMFF94)=47.9503 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: 0.175106  Sterimol/B1: 3.39811  Sterimol/B2: 3.50735  Sterimol/B3: 4.37361
  Sterimol/B4: 5.90809  Sterimol/L: 13.4077 
 
 Surface and Volume Properties
  Accessible surface: 498.973  Positive charged surface: 288.252  Negative charged surface: 210.721  Volume: 256.75
  Hydrophobic surface: 378.765  Hydrophilic surface: 120.208
 
 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.