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ENAMINE-ZINC03394250

 MMsINC code: MMs01415707
Type: Ionized
Formula: C13H18NO4S-
SMILES:   S(=O)(=O)(NC(C(=O)[O-])C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C13H19NO4S/c1-9(12(15)16)14-19(17,18)11-7-5-10(6-8-11)13(2,3)4/h5-9,14H,1-4H3,(H,15,16)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=41.3281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.356 g/mol  logS: -3.82594  SlogP: 0.4008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131725  Sterimol/B1: 2.45525  Sterimol/B2: 2.97142  Sterimol/B3: 4.41266
  Sterimol/B4: 6.65984  Sterimol/L: 14.2468 
 
 Surface and Volume Properties
  Accessible surface: 490.957  Positive charged surface: 264.921  Negative charged surface: 226.036  Volume: 262.875
  Hydrophobic surface: 270.693  Hydrophilic surface: 220.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01415706
ENAMINE-ZINC03394250