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PUBCHEM-ZINC02758594

 MMsINC code: MMs02917955
Type: Neutral
Formula: C16H16F3N3O3S
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)c1n(nc(c1)C(F)(F)F)C
InChI:   InChI=1/C16H16F3N3O3S/c1-22-9(7-11(21-22)16(17,18)19)13(23)20-14-12(15(24)25-2)8-5-3-4-6-10(8)26-14/h7H,3-6H2,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.382 g/mol  logS: -4.48286  SlogP: 4.08874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271063  Sterimol/B1: 1.969  Sterimol/B2: 3.08022  Sterimol/B3: 3.23403
  Sterimol/B4: 9.30675  Sterimol/L: 16.5667 
 
 Surface and Volume Properties
  Accessible surface: 600.505  Positive charged surface: 356.65  Negative charged surface: 243.854  Volume: 315.625
  Hydrophobic surface: 409.339  Hydrophilic surface: 191.166
 
 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.