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PEAKDALE-ZINC01496013

 MMsINC code: MMs02609736
Type: Neutral
Formula: C12H14N2O4S
SMILES:   S(=O)(=O)(C)c1cc2cc([nH]c2cc1)C(=O)N(OC)C
InChI:   InChI=1/C12H14N2O4S/c1-14(18-2)12(15)11-7-8-6-9(19(3,16)17)4-5-10(8)13-11/h4-7,13H,1-3H3

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Potential Energy
Epot(MMFF94)=56.6815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.32 g/mol  logS: -2.26309  SlogP: 1.2048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0389469  Sterimol/B1: 2.67809  Sterimol/B2: 3.23355  Sterimol/B3: 3.87108
  Sterimol/B4: 5.23735  Sterimol/L: 15.2061 
 
 Surface and Volume Properties
  Accessible surface: 486.455  Positive charged surface: 284.347  Negative charged surface: 196.544  Volume: 248.125
  Hydrophobic surface: 365.473  Hydrophilic surface: 120.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.