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PUBCHEM-ZINC00600184

 MMsINC code: MMs02711454
Type: Neutral
Formula: C14H12F3N3O3S
SMILES:   S(=O)(=O)(Nc1ncc(cc1NC(=O)c1ccccc1)C(F)(F)F)C
InChI:   InChI=1/C14H12F3N3O3S/c1-24(22,23)20-12-11(7-10(8-18-12)14(15,16)17)19-13(21)9-5-3-2-4-6-9/h2-8H,1H3,(H,18,20)(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.328 g/mol  logS: -3.30252  SlogP: 3.0357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600788  Sterimol/B1: 2.2433  Sterimol/B2: 3.21065  Sterimol/B3: 4.45952
  Sterimol/B4: 8.7015  Sterimol/L: 14.0113 
 
 Surface and Volume Properties
  Accessible surface: 548.69  Positive charged surface: 238.948  Negative charged surface: 309.742  Volume: 281
  Hydrophobic surface: 319.309  Hydrophilic surface: 229.381
 
 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: no related molecules available.