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PUBCHEM-ZINC02047838

 MMsINC code: MMs02865589
Type: Neutral
Formula: C22H22N4O3S
SMILES:   s1cc(nc1CO)-c1cc(Nc2ncnc3c2cc(OCC)c(OCC)c3)ccc1
InChI:   InChI=1/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -5.68883  SlogP: 5.053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373571  Sterimol/B1: 2.39593  Sterimol/B2: 2.50405  Sterimol/B3: 4.6044
  Sterimol/B4: 9.77911  Sterimol/L: 18.603 
 
 Surface and Volume Properties
  Accessible surface: 721.769  Positive charged surface: 472.418  Negative charged surface: 243.945  Volume: 391.25
  Hydrophobic surface: 528.969  Hydrophilic surface: 192.8
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.