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ENAMINE-ZINC04204328

 MMsINC code: MMs01533298
Type: Ionized
Formula: C12H16NO4S-
SMILES:   S(=O)(=O)(NCCC(=O)[O-])c1ccc(cc1)C(C)C
InChI:   InChI=1/C12H17NO4S/c1-9(2)10-3-5-11(6-4-10)18(16,17)13-8-7-12(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=-2.65582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.329 g/mol  logS: -2.86543  SlogP: 0.2283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111279  Sterimol/B1: 3.3179  Sterimol/B2: 4.11054  Sterimol/B3: 5.00162
  Sterimol/B4: 5.14564  Sterimol/L: 13.985 
 
 Surface and Volume Properties
  Accessible surface: 494.282  Positive charged surface: 267.043  Negative charged surface: 227.24  Volume: 247.5
  Hydrophobic surface: 273.374  Hydrophilic surface: 220.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01533297
ENAMINE-ZINC04204328