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OTAVA-ZINC02889455

 MMsINC code: MMs02581329
Type: Ionized
Formula: C14H15F3NO4S-
SMILES:   S(=O)(=O)(NC1(CCCCC1)C(=O)[O-])c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C14H16F3NO4S/c15-14(16,17)10-5-4-6-11(9-10)23(21,22)18-13(12(19)20)7-2-1-3-8-13/h4-6,9,18H,1-3,7-8H2,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.337 g/mol  logS: -4.00684  SlogP: 1.748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268853  Sterimol/B1: 2.52568  Sterimol/B2: 3.60006  Sterimol/B3: 5.6958
  Sterimol/B4: 5.85896  Sterimol/L: 11.9108 
 
 Surface and Volume Properties
  Accessible surface: 493.256  Positive charged surface: 215.242  Negative charged surface: 278.013  Volume: 278.125
  Hydrophobic surface: 261.782  Hydrophilic surface: 231.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02581328
OTAVA-ZINC02889455