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ENAMINE-ZINC03249119

 MMsINC code: MMs01329565
Type: Ionized
Formula: C12H15N2O6S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(=O)COC(=O)COCC)cc1
InChI:   InChI=1/C12H16N2O6S/c1-2-19-8-12(16)20-7-11(15)14-9-3-5-10(6-4-9)21(13,17)18/h3-6H,2,7-8H2,1H3,(H3,13,14,15,17,18)/p-1

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Potential Energy
Epot(MMFF94)=48.2175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.326 g/mol  logS: -2.71599  SlogP: 0.1764  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0131411  Sterimol/B1: 2.84672  Sterimol/B2: 3.35932  Sterimol/B3: 3.83995
  Sterimol/B4: 3.8876  Sterimol/L: 20.1901 
 
 Surface and Volume Properties
  Accessible surface: 566.918  Positive charged surface: 317.742  Negative charged surface: 249.176  Volume: 268.125
  Hydrophobic surface: 335.783  Hydrophilic surface: 231.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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:


MMs01329564
ENAMINE-ZINC03249119