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CHEMDIV-ZINC00258416

 MMsINC code: MMs00846965
Type: Neutral
Formula: C13H16FNO4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1cc(ccc1F)C(O)=O
InChI:   InChI=1/C13H16FNO4S/c1-9-3-2-6-15(8-9)20(18,19)12-7-10(13(16)17)4-5-11(12)14/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.338 g/mol  logS: -2.51874  SlogP: 1.9445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195861  Sterimol/B1: 2.24093  Sterimol/B2: 2.95063  Sterimol/B3: 5.31802
  Sterimol/B4: 6.69973  Sterimol/L: 12.8313 
 
 Surface and Volume Properties
  Accessible surface: 479.436  Positive charged surface: 288.135  Negative charged surface: 191.301  Volume: 257.5
  Hydrophobic surface: 304.392  Hydrophilic surface: 175.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00846966
CHEMDIV-ZINC00258416