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NIH-ZINC03957791

 MMsINC code: MMs02526209
Type: Neutral
Formula: C22H28N6O3S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)CCC=2C(=Nc3n(ncn3)C=2C)C)cc1
InChI:   InChI=1/C22H28N6O3S/c1-16-20(17(2)28-22(25-16)23-15-24-28)11-12-21(29)26-18-7-9-19(10-8-18)32(30,31)27-13-5-3-4-6-14-27/h7-10,15H,3-6,11-14H2,1-2H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=111.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.571 g/mol  logS: -4.30904  SlogP: 3.5987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331686  Sterimol/B1: 2.09392  Sterimol/B2: 2.94176  Sterimol/B3: 4.7717
  Sterimol/B4: 6.88747  Sterimol/L: 22.816 
 
 Surface and Volume Properties
  Accessible surface: 724.869  Positive charged surface: 465.584  Negative charged surface: 259.285  Volume: 419.625
  Hydrophobic surface: 523.462  Hydrophilic surface: 201.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.