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APOLLO-ZINC03884486

 MMsINC code: MMs00056525
Type: Ionized
Formula: C9H7F3NO3S-
SMILES:   s1cccc1C(NC(=O)C(F)(F)F)CC(=O)[O-]
InChI:   InChI=1/C9H8F3NO3S/c10-9(11,12)8(16)13-5(4-7(14)15)6-2-1-3-17-6/h1-3,5H,4H2,(H,13,16)(H,14,15)/p-1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.219 g/mol  logS: -2.55888  SlogP: 1.1231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155815  Sterimol/B1: 2.72703  Sterimol/B2: 2.88039  Sterimol/B3: 3.99208
  Sterimol/B4: 6.63351  Sterimol/L: 11.7107 
 
 Surface and Volume Properties
  Accessible surface: 416.214  Positive charged surface: 125.302  Negative charged surface: 290.912  Volume: 197.5
  Hydrophobic surface: 186.119  Hydrophilic surface: 230.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00056524
APOLLO-ZINC03884486