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PUBCHEM-ZINC00572688

 MMsINC code: MMs02707230
Type: Ionized
Formula: C10H12NO6S-
SMILES:   S(=O)(=O)(NCC(=O)[O-])c1ccc(OC)cc1OC
InChI:   InChI=1/C10H13NO6S/c1-16-7-3-4-9(8(5-7)17-2)18(14,15)11-6-10(12)13/h3-5,11H,6H2,1-2H3,(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=39.0388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.273 g/mol  logS: -1.57991  SlogP: -1.268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846707  Sterimol/B1: 2.78201  Sterimol/B2: 4.24413  Sterimol/B3: 4.67504
  Sterimol/B4: 5.1896  Sterimol/L: 14.4038 
 
 Surface and Volume Properties
  Accessible surface: 456.154  Positive charged surface: 270.614  Negative charged surface: 185.54  Volume: 224.5
  Hydrophobic surface: 277.218  Hydrophilic surface: 178.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02707229
PUBCHEM-ZINC00572688