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KEYORGANICS-ZINC04110347

 MMsINC code: MMs02124838
Type: Ionized
Formula: C12H11FNO4S-
SMILES:   S(=O)(=O)(N1CC2C(C2)C1C(=O)[O-])c1ccc(F)cc1
InChI:   InChI=1/C12H12FNO4S/c13-8-1-3-9(4-2-8)19(17,18)14-6-7-5-10(7)11(14)12(15)16/h1-4,7,10-11H,5-6H2,(H,15,16)/p-1/t7-,10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=56.1382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.287 g/mol  logS: -2.50182  SlogP: -0.4154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190808  Sterimol/B1: 2.41957  Sterimol/B2: 3.32342  Sterimol/B3: 4.79725
  Sterimol/B4: 6.23422  Sterimol/L: 12.4339 
 
 Surface and Volume Properties
  Accessible surface: 441.359  Positive charged surface: 206.085  Negative charged surface: 235.274  Volume: 232
  Hydrophobic surface: 288.927  Hydrophilic surface: 152.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02124837
KEYORGANICS-ZINC04110347