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CHEMBLOCK-ZINC04751383

 MMsINC code: MMs00576647
Type: Neutral
Formula: C14H10F3N3O2S
SMILES:   s1cccc1C1=NC(N=C2N1C=CC=C2)(C(OC)=O)C(F)(F)F
InChI:   InChI=1/C14H10F3N3O2S/c1-22-12(21)13(14(15,16)17)18-10-6-2-3-7-20(10)11(19-13)9-5-4-8-23-9/h2-8H,1H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.313 g/mol  logS: -4.43173  SlogP: 3.1438  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169894  Sterimol/B1: 2.49393  Sterimol/B2: 4.5308  Sterimol/B3: 5.75703
  Sterimol/B4: 7.41659  Sterimol/L: 12.584 
 
 Surface and Volume Properties
  Accessible surface: 516.781  Positive charged surface: 235.452  Negative charged surface: 281.329  Volume: 267.125
  Hydrophobic surface: 382.168  Hydrophilic surface: 134.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.