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CHEMDIV-ZINC00248421

 MMsINC code: MMs00846011
Type: Ionized
Formula: C14H20NO4S-
SMILES:   S(=O)(=O)(NC(CC(C)C)C(=O)[O-])c1cc(ccc1C)C
InChI:   InChI=1/C14H21NO4S/c1-9(2)7-12(14(16)17)15-20(18,19)13-8-10(3)5-6-11(13)4/h5-6,8-9,12,15H,7H2,1-4H3,(H,16,17)/p-1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=30.8684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.383 g/mol  logS: -3.67296  SlogP: 0.74634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129213  Sterimol/B1: 2.03839  Sterimol/B2: 4.24393  Sterimol/B3: 4.71256
  Sterimol/B4: 7.76052  Sterimol/L: 13.5883 
 
 Surface and Volume Properties
  Accessible surface: 509.657  Positive charged surface: 286.877  Negative charged surface: 222.779  Volume: 280.875
  Hydrophobic surface: 352.691  Hydrophilic surface: 156.966
 
 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:


MMs00846010
CHEMDIV-ZINC00248421