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PUBCHEM-ZINC06530197

 MMsINC code: MMs03785603
Type: Neutral
Formula: C13H14N2O4S
SMILES:   S(=O)(CCOCN1C=CC(=O)NC1=O)c1ccccc1
InChI:   InChI=1/C13H14N2O4S/c16-12-6-7-15(13(17)14-12)10-19-8-9-20(18)11-4-2-1-3-5-11/h1-7H,8-10H2,(H,14,16,17)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=16.1009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.331 g/mol  logS: -2.23971  SlogP: 0.8338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696777  Sterimol/B1: 3.64577  Sterimol/B2: 3.7445  Sterimol/B3: 4.24698
  Sterimol/B4: 4.56413  Sterimol/L: 15.8813 
 
 Surface and Volume Properties
  Accessible surface: 517.128  Positive charged surface: 306.63  Negative charged surface: 210.498  Volume: 258.125
  Hydrophobic surface: 330.27  Hydrophilic surface: 186.858
 
 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.