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CHEMBLOCK-ZINC04575692

 MMsINC code: MMs00557964
Type: Neutral
Formula: C19H13F3N4OS
SMILES:   s1c2nc(cc(c2c(N)c1C(=O)Nc1cc2c(nc1)cccc2)C)C(F)(F)F
InChI:   InChI=1/C19H13F3N4OS/c1-9-6-13(19(20,21)22)26-18-14(9)15(23)16(28-18)17(27)25-11-7-10-4-2-3-5-12(10)24-8-11/h2-8H,23H2,1H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.4 g/mol  logS: -6.50739  SlogP: 5.31772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160762  Sterimol/B1: 2.02896  Sterimol/B2: 2.31883  Sterimol/B3: 3.34757
  Sterimol/B4: 6.9925  Sterimol/L: 19.3214 
 
 Surface and Volume Properties
  Accessible surface: 607.622  Positive charged surface: 282.112  Negative charged surface: 315.139  Volume: 327.875
  Hydrophobic surface: 391.33  Hydrophilic surface: 216.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.