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PUBCHEM-ZINC04659289

MMsINC code: MMs03148742

Type: Neutral
Formula: C22H22N6OS
SMILES:   S(CC(=O)Nc1n[nH]c(c1)C)c1nc(NCCc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C22H22N6OS/c1-15-13-19(28-27-15)25-20(29)14-30-22-24-18-10-6-5-9-17(18)21(26-22)23-12-11-16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3,(H,23,24,26)(H2,25,27,28,29)

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Potential Energy
Epot(MMFF94)=63.9307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.525 g/mol  logS: -6.75177  SlogP: 4.04669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021647  Sterimol/B1: 3.61511  Sterimol/B2: 3.6203  Sterimol/B3: 3.79183
  Sterimol/B4: 11.5448  Sterimol/L: 19.1222 
 
 Surface and Volume Properties
  Accessible surface: 742.685  Positive charged surface: 443.926  Negative charged surface: 293.223  Volume: 397
  Hydrophobic surface: 534.295  Hydrophilic surface: 208.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.