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ENAMINE-ZINC03369500

 MMsINC code: MMs01400862
Type: Ionized
Formula: C13H13F3NO4S-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.31 g/mol  logS: -2.92014  SlogP: 1.1675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107153  Sterimol/B1: 2.61384  Sterimol/B2: 3.45992  Sterimol/B3: 3.77021
  Sterimol/B4: 6.24513  Sterimol/L: 14.2128 
 
 Surface and Volume Properties
  Accessible surface: 484.945  Positive charged surface: 222.354  Negative charged surface: 262.59  Volume: 262
  Hydrophobic surface: 272.816  Hydrophilic surface: 212.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01400861
ENAMINE-ZINC03369500