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NCID-ZINC01679346

 MMsINC code: MMs02313917
Type: Neutral
Formula: C10H9F3N2O3S
SMILES:   S(=O)(=O)(N1CC1)c1ccc(NC(=O)C(F)(F)F)cc1
InChI:   InChI=1/C10H9F3N2O3S/c11-10(12,13)9(16)14-7-1-3-8(4-2-7)19(17,18)15-5-6-15/h1-4H,5-6H2,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.253 g/mol  logS: -2.73236  SlogP: 1.6116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0821312  Sterimol/B1: 2.59429  Sterimol/B2: 3.56207  Sterimol/B3: 3.60919
  Sterimol/B4: 4.858  Sterimol/L: 14.4 
 
 Surface and Volume Properties
  Accessible surface: 470.482  Positive charged surface: 223.95  Negative charged surface: 246.531  Volume: 221.125
  Hydrophobic surface: 249.037  Hydrophilic surface: 221.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.