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OTAVA-ZINC04671283

 MMsINC code: MMs02585130
Type: Neutral
Formula: C9H10FNO4S
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)

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Potential Energy
Epot(MMFF94)=-10.1696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.246 g/mol  logS: -1.3956  SlogP: 0.5787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118838  Sterimol/B1: 2.45975  Sterimol/B2: 3.54987  Sterimol/B3: 4.1271
  Sterimol/B4: 6.42252  Sterimol/L: 12.6258 
 
 Surface and Volume Properties
  Accessible surface: 423.416  Positive charged surface: 209.921  Negative charged surface: 213.496  Volume: 197.125
  Hydrophobic surface: 241.679  Hydrophilic surface: 181.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02585131
OTAVA-ZINC04671283