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ENAMINE-ZINC03197702

 MMsINC code: MMs01303328
Type: Neutral
Formula: C22H19FN5PS2
SMILES:   s1cccc1C1=Nc2n(nc(c2P(=S)(Nc2cc(F)ccc2)N1C)C)-c1ccccc1
InChI:   InChI=1/C22H19FN5PS2/c1-15-20-22(28(25-15)18-10-4-3-5-11-18)24-21(19-12-7-13-31-19)27(2)29(20,30)26-17-9-6-8-16(23)14-17/h3-14H,1-2H3,(H,26,30)/t29-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.533 g/mol  logS: -6.80029  SlogP: 5.45192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215015  Sterimol/B1: 2.48793  Sterimol/B2: 3.70944  Sterimol/B3: 7.37536
  Sterimol/B4: 11.165  Sterimol/L: 15.3589 
 
 Surface and Volume Properties
  Accessible surface: 674.958  Positive charged surface: 317.096  Negative charged surface: 357.862  Volume: 410.875
  Hydrophobic surface: 588.28  Hydrophilic surface: 86.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.