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IFLAB-ZINC00081769

 MMsINC code: MMs01973331
Type: Ionized
Formula: C9H9FNO4S-
SMILES:   S(=O)(=O)(NCC(=O)[O-])c1ccc(F)cc1C
InChI:   InChI=1/C9H10FNO4S/c1-6-4-7(10)2-3-8(6)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)=22.0908 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: 0.204313  Sterimol/B1: 2.11898  Sterimol/B2: 3.85296  Sterimol/B3: 4.17606
  Sterimol/B4: 6.45021  Sterimol/L: 11.824 
 
 Surface and Volume Properties
  Accessible surface: 403.571  Positive charged surface: 174.858  Negative charged surface: 228.713  Volume: 195
  Hydrophobic surface: 241.458  Hydrophilic surface: 162.113
 
 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:


MMs01973330
IFLAB-ZINC00081769