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PUBCHEM-ZINC00655717

 MMsINC code: MMs02721470
Type: Neutral
Formula: C20H24N6O3S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)c2c(n(nc2C)CC)C)cc1
InChI:   InChI=1/C20H24N6O3S/c1-6-26-15(5)18(14(4)24-26)19(27)23-16-7-9-17(10-8-16)30(28,29)25-20-21-12(2)11-13(3)22-20/h7-11H,6H2,1-5H3,(H,23,27)(H,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.517 g/mol  logS: -4.43213  SlogP: 3.24618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928504  Sterimol/B1: 2.77354  Sterimol/B2: 4.29594  Sterimol/B3: 5.67686
  Sterimol/B4: 7.84799  Sterimol/L: 19.4707 
 
 Surface and Volume Properties
  Accessible surface: 706.402  Positive charged surface: 423.191  Negative charged surface: 283.212  Volume: 392.75
  Hydrophobic surface: 519.316  Hydrophilic surface: 187.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.