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PUBCHEM-ZINC03021040

 MMsINC code: MMs02981179
Type: Neutral
Formula: C12H16FNO4S
SMILES:   S(=O)(=O)(NCCCCC)c1cc(ccc1F)C(O)=O
InChI:   InChI=1/C12H16FNO4S/c1-2-3-4-7-14-19(17,18)11-8-9(12(15)16)5-6-10(11)13/h5-6,8,14H,2-4,7H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=-1.48794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.327 g/mol  logS: -3.04666  SlogP: 1.9924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585399  Sterimol/B1: 2.92339  Sterimol/B2: 2.95315  Sterimol/B3: 4.30465
  Sterimol/B4: 6.17779  Sterimol/L: 16.6063 
 
 Surface and Volume Properties
  Accessible surface: 505.216  Positive charged surface: 295.297  Negative charged surface: 209.919  Volume: 250
  Hydrophobic surface: 300.159  Hydrophilic surface: 205.057
 
 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


MMs02981180
PUBCHEM-ZINC03021040