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ENAMINE-ZINC03327106

 MMsINC code: MMs01374034
Type: Ionized
Formula: C13H15N2O5S-
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C13H16N2O5S/c1-10(16)14-5-7-15(8-6-14)21(19,20)12-4-2-3-11(9-12)13(17)18/h2-4,9H,5-8H2,1H3,(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=36.8634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.338 g/mol  logS: -1.75107  SlogP: -1.0971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243452  Sterimol/B1: 2.10654  Sterimol/B2: 4.48997  Sterimol/B3: 4.91365
  Sterimol/B4: 6.79791  Sterimol/L: 13.1183 
 
 Surface and Volume Properties
  Accessible surface: 502.527  Positive charged surface: 264.63  Negative charged surface: 237.897  Volume: 268.125
  Hydrophobic surface: 305.888  Hydrophilic surface: 196.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01374033
ENAMINE-ZINC03327106