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PUBCHEM-ZINC06382246

 MMsINC code: MMs03696894
Type: Neutral
Formula: C22H24N6OS
SMILES:   s1c(C(=O)N(Cc2nn(C)c(c2)C)Cc2[nH]c(nc2)-c2ccccc2)c(nc1C)C
InChI:   InChI=1/C22H24N6OS/c1-14-10-18(26-27(14)4)12-28(22(29)20-15(2)24-16(3)30-20)13-19-11-23-21(25-19)17-8-6-5-7-9-17/h5-11H,12-13H2,1-4H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=152.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.541 g/mol  logS: -4.52821  SlogP: 4.92656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135341  Sterimol/B1: 4.3498  Sterimol/B2: 4.59269  Sterimol/B3: 4.82948
  Sterimol/B4: 8.47838  Sterimol/L: 17.2492 
 
 Surface and Volume Properties
  Accessible surface: 704.871  Positive charged surface: 469.24  Negative charged surface: 235.631  Volume: 402.875
  Hydrophobic surface: 620.859  Hydrophilic surface: 84.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.