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OTAVA-ZINC04671283

 MMsINC code: MMs02585131
Type: Ionized
Formula: C9H9FNO4S-
SMILES:   S(=O)(=O)(NCCC(=O)[O-])c1cc(F)ccc1
InChI:   InChI=1/C9H10FNO4S/c10-7-2-1-3-8(6-7)16(14,15)11-5-4-9(12)13/h1-3,6,11H,4-5H2,(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=-14.4686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.238 g/mol  logS: -1.65605  SlogP: -0.756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156448  Sterimol/B1: 2.63716  Sterimol/B2: 3.63436  Sterimol/B3: 4.18901
  Sterimol/B4: 6.36769  Sterimol/L: 12.4321 
 
 Surface and Volume Properties
  Accessible surface: 415.892  Positive charged surface: 182.083  Negative charged surface: 233.809  Volume: 195.25
  Hydrophobic surface: 231.436  Hydrophilic surface: 184.456
 
 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:


MMs02585130
OTAVA-ZINC04671283