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CHEMDIV-ZINC02937687

 MMsINC code: MMs00894112
Type: Neutral
Formula: C22H28N4OS
SMILES:   s1c2nc(nc(N(C)c3ccc(cc3)C(C)C)c2c(C)c1C(=O)NC(C)C)C
InChI:   InChI=1/C22H28N4OS/c1-12(2)16-8-10-17(11-9-16)26(7)20-18-14(5)19(21(27)23-13(3)4)28-22(18)25-15(6)24-20/h8-13H,1-7H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.559 g/mol  logS: -7.22579  SlogP: 5.33764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152463  Sterimol/B1: 3.41433  Sterimol/B2: 5.60324  Sterimol/B3: 5.74937
  Sterimol/B4: 7.94977  Sterimol/L: 16.5658 
 
 Surface and Volume Properties
  Accessible surface: 687.775  Positive charged surface: 450.229  Negative charged surface: 236.138  Volume: 394.5
  Hydrophobic surface: 542.823  Hydrophilic surface: 144.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.