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MAYBRIDGE-ZINC01038569

 MMsINC code: MMs02152821
Type: Neutral
Formula: C12H11NO4S
SMILES:   S1CC(=O)N(Cc2cc(ccc2)C(OC)=O)C1=O
InChI:   InChI=1/C12H11NO4S/c1-17-11(15)9-4-2-3-8(5-9)6-13-10(14)7-18-12(13)16/h2-5H,6-7H2,1H3

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Potential Energy
Epot(MMFF94)=20.0789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.289 g/mol  logS: -3.39074  SlogP: 1.935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848589  Sterimol/B1: 3.11329  Sterimol/B2: 3.52006  Sterimol/B3: 3.85262
  Sterimol/B4: 6.07501  Sterimol/L: 14.0544 
 
 Surface and Volume Properties
  Accessible surface: 461.366  Positive charged surface: 273.601  Negative charged surface: 187.765  Volume: 229.875
  Hydrophobic surface: 291.276  Hydrophilic surface: 170.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.