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CHEMBRIDGE-ZINC02876903

 MMsINC code: MMs00732195
Type: Neutral
Formula: C16H12F3N3O2S
SMILES:   s1c(nnc1NC(=O)c1oc(cc1)-c1ccccc1C(F)(F)F)CC
InChI:   InChI=1/C16H12F3N3O2S/c1-2-13-21-22-15(25-13)20-14(23)12-8-7-11(24-12)9-5-3-4-6-10(9)16(17,18)19/h3-8H,2H2,1H3,(H,20,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.351 g/mol  logS: -6.69044  SlogP: 4.94307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446999  Sterimol/B1: 2.45915  Sterimol/B2: 3.6873  Sterimol/B3: 5.06794
  Sterimol/B4: 5.74443  Sterimol/L: 18.329 
 
 Surface and Volume Properties
  Accessible surface: 575.2  Positive charged surface: 273.899  Negative charged surface: 301.3  Volume: 298.75
  Hydrophobic surface: 378.327  Hydrophilic surface: 196.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.