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IFLAB-ZINC00081766

 MMsINC code: MMs01973329
Type: Ionized
Formula: C9H9FNO4S-
SMILES:   S(=O)(=O)(NCC(=O)[O-])c1cc(C)c(F)cc1
InChI:   InChI=1/C9H10FNO4S/c1-6-4-7(2-3-8(6)10)16(14,15)11-5-9(12)13/h2-4,11H,5H2,1H3,(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=19.7076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.238 g/mol  logS: -1.9346  SlogP: -0.83768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148837  Sterimol/B1: 2.45367  Sterimol/B2: 3.52168  Sterimol/B3: 4.77453
  Sterimol/B4: 5.97911  Sterimol/L: 12.1247 
 
 Surface and Volume Properties
  Accessible surface: 418.632  Positive charged surface: 190.837  Negative charged surface: 227.796  Volume: 196
  Hydrophobic surface: 248.454  Hydrophilic surface: 170.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01973328
IFLAB-ZINC00081766