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CHEMDIV-ZINC00224133

 MMsINC code: MMs00844227
Type: Neutral
Formula: C14H12FN3S
SMILES:   s1c2nc(nc(Nc3ccc(F)cc3)c2cc1C)C
InChI:   InChI=1/C14H12FN3S/c1-8-7-12-13(16-9(2)17-14(12)19-8)18-11-5-3-10(15)4-6-11/h3-7H,1-2H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.335 g/mol  logS: -5.08491  SlogP: 4.19084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341977  Sterimol/B1: 2.68133  Sterimol/B2: 2.83761  Sterimol/B3: 2.87856
  Sterimol/B4: 7.4368  Sterimol/L: 14.8094 
 
 Surface and Volume Properties
  Accessible surface: 490.679  Positive charged surface: 255.843  Negative charged surface: 229.023  Volume: 249.25
  Hydrophobic surface: 435.597  Hydrophilic surface: 55.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.