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OTAVA-ZINC01795938

 MMsINC code: MMs02564020
Type: Neutral
Formula: C13H16F3NO4S
SMILES:   S(=O)(=O)(NCCCCCC(O)=O)c1ccccc1C(F)(F)F
InChI:   InChI=1/C13H16F3NO4S/c14-13(15,16)10-6-3-4-7-11(10)22(20,21)17-9-5-1-2-8-12(18)19/h3-4,6-7,17H,1-2,5,8-9H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.334 g/mol  logS: -2.76248  SlogP: 2.9402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940534  Sterimol/B1: 2.75351  Sterimol/B2: 3.22684  Sterimol/B3: 5.50484
  Sterimol/B4: 6.09393  Sterimol/L: 16.1254 
 
 Surface and Volume Properties
  Accessible surface: 531.818  Positive charged surface: 280.404  Negative charged surface: 251.413  Volume: 273.25
  Hydrophobic surface: 292.191  Hydrophilic surface: 239.627
 
 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


MMs02564021
OTAVA-ZINC01795938