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CHEMDIV-ZINC00224141

 MMsINC code: MMs00844230
Type: Neutral
Formula: C15H14FN3S
SMILES:   s1c2nc(nc(Nc3cc(F)c(cc3)C)c2cc1C)C
InChI:   InChI=1/C15H14FN3S/c1-8-4-5-11(7-13(8)16)19-14-12-6-9(2)20-15(12)18-10(3)17-14/h4-7H,1-3H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.362 g/mol  logS: -5.24538  SlogP: 4.49926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324181  Sterimol/B1: 2.76597  Sterimol/B2: 3.1067  Sterimol/B3: 3.48014
  Sterimol/B4: 6.71107  Sterimol/L: 15.4119 
 
 Surface and Volume Properties
  Accessible surface: 514.54  Positive charged surface: 276.488  Negative charged surface: 232.493  Volume: 265.625
  Hydrophobic surface: 459.8  Hydrophilic surface: 54.74
 
 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.