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ENAMINE-ZINC03369500

 MMsINC code: MMs01400861
Type: Neutral
Formula: C13H14F3NO4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(O)=O)c1ccccc1C(F)(F)F
InChI:   InChI=1/C13H14F3NO4S/c14-13(15,16)10-3-1-2-4-11(10)22(20,21)17-7-5-9(6-8-17)12(18)19/h1-4,9H,5-8H2,(H,18,19)

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Potential Energy
Epot(MMFF94)=33.5683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.318 g/mol  logS: -2.65969  SlogP: 2.5022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132023  Sterimol/B1: 2.47787  Sterimol/B2: 3.58341  Sterimol/B3: 3.84389
  Sterimol/B4: 6.67025  Sterimol/L: 13.6299 
 
 Surface and Volume Properties
  Accessible surface: 470.519  Positive charged surface: 235.863  Negative charged surface: 234.657  Volume: 260.875
  Hydrophobic surface: 256.09  Hydrophilic surface: 214.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01400862
ENAMINE-ZINC03369500