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CHEMBLOCK-ZINC01107382

 MMsINC code: MMs00516645
Type: Neutral
Formula: C16H9F3N4S2
SMILES:   s1cccc1-c1nc(nc(c1)C(F)(F)F)Nc1sc2c(n1)cccc2
InChI:   InChI=1/C16H9F3N4S2/c17-16(18,19)13-8-10(11-6-3-7-24-11)20-14(22-13)23-15-21-9-4-1-2-5-12(9)25-15/h1-8H,(H,20,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.402 g/mol  logS: -7.02385  SlogP: 5.8887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00400027  Sterimol/B1: 2.18555  Sterimol/B2: 2.81345  Sterimol/B3: 3.29454
  Sterimol/B4: 6.63064  Sterimol/L: 18.1436 
 
 Surface and Volume Properties
  Accessible surface: 567.69  Positive charged surface: 238.122  Negative charged surface: 329.568  Volume: 298
  Hydrophobic surface: 379.788  Hydrophilic surface: 187.902
 
 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.