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CHEMSTAR-ZINC04208177

 MMsINC code: MMs01111655
Type: Neutral
Formula: C19H13Cl2F6N3OS
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(Nc1sc2c(CCCC2)c1C#N)(C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C19H13Cl2F6N3OS/c20-9-5-6-11(13(21)7-9)15(31)29-17(18(22,23)24,19(25,26)27)30-16-12(8-28)10-3-1-2-4-14(10)32-16/h5-7,30H,1-4H2,(H,29,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.293 g/mol  logS: -8.21708  SlogP: 7.30792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207915  Sterimol/B1: 3.0203  Sterimol/B2: 4.55256  Sterimol/B3: 6.08815
  Sterimol/B4: 9.08405  Sterimol/L: 12.912 
 
 Surface and Volume Properties
  Accessible surface: 639.195  Positive charged surface: 245.878  Negative charged surface: 393.317  Volume: 378
  Hydrophobic surface: 408.021  Hydrophilic surface: 231.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.