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CHEMDIV-ZINC06746612

 MMsINC code: MMs01009439
Type: Ionized
Formula: C13H15FNO4S-
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)[O-])c1cc(F)c(cc1)C
InChI:   InChI=1/C13H16FNO4S/c1-9-2-3-11(8-12(9)14)20(18,19)15-6-4-10(5-7-15)13(16)17/h2-3,8,10H,4-7H2,1H3,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=15.3935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.33 g/mol  logS: -2.31904  SlogP: 0.28472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283176  Sterimol/B1: 3.70785  Sterimol/B2: 3.8212  Sterimol/B3: 4.35187
  Sterimol/B4: 6.13884  Sterimol/L: 11.6838 
 
 Surface and Volume Properties
  Accessible surface: 467.226  Positive charged surface: 253.811  Negative charged surface: 213.414  Volume: 255.25
  Hydrophobic surface: 323.17  Hydrophilic surface: 144.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01009438
CHEMDIV-ZINC06746612