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KEYORGANICS-ZINC01386182

 MMsINC code: MMs02096463
Type: Neutral
Formula: C23H20FN5S
SMILES:   s1ccc(-n2c(ccc2C)C)c1-c1nn2c(N=C(C)C(c3ccc(F)cc3)=C2N)c1
InChI:   InChI=1/C23H20FN5S/c1-13-4-5-14(2)28(13)19-10-11-30-22(19)18-12-20-26-15(3)21(23(25)29(20)27-18)16-6-8-17(24)9-7-16/h4-12H,25H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.512 g/mol  logS: -5.83479  SlogP: 5.54874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11435  Sterimol/B1: 2.14795  Sterimol/B2: 4.27974  Sterimol/B3: 6.18164
  Sterimol/B4: 7.10019  Sterimol/L: 17.0774 
 
 Surface and Volume Properties
  Accessible surface: 653.599  Positive charged surface: 355.191  Negative charged surface: 298.407  Volume: 388.875
  Hydrophobic surface: 599.054  Hydrophilic surface: 54.545
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.