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CHEMBLOCK-ZINC00708711

 MMsINC code: MMs00507047
Type: Neutral
Formula: C16H11F3N2O2S2
SMILES:   s1c2c(nc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1)cccc2
InChI:   InChI=1/C16H11F3N2O2S2/c17-16(18,19)23-11-7-5-10(6-8-11)20-14(22)9-24-15-21-12-3-1-2-4-13(12)25-15/h1-8H,9H2,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.402 g/mol  logS: -6.87889  SlogP: 5.3456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00973373  Sterimol/B1: 2.93296  Sterimol/B2: 3.0213  Sterimol/B3: 3.56528
  Sterimol/B4: 4.31567  Sterimol/L: 21.1884 
 
 Surface and Volume Properties
  Accessible surface: 594.111  Positive charged surface: 247.318  Negative charged surface: 346.793  Volume: 306.875
  Hydrophobic surface: 362.754  Hydrophilic surface: 231.357
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.