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PUBCHEM-ZINC00925111

 MMsINC code: MMs02743291
Type: Neutral
Formula: C22H22N6O2S2
SMILES:   S(CC(=O)NCc1occc1)c1nnc(n1-c1ccccc1)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C22H22N6O2S2/c1-15-11-16(2)25-21(24-15)31-13-19-26-27-22(28(19)17-7-4-3-5-8-17)32-14-20(29)23-12-18-9-6-10-30-18/h3-11H,12-14H2,1-2H3,(H,23,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.59 g/mol  logS: -7.76893  SlogP: 4.50074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526328  Sterimol/B1: 2.14032  Sterimol/B2: 3.51223  Sterimol/B3: 7.22642
  Sterimol/B4: 7.61841  Sterimol/L: 22.963 
 
 Surface and Volume Properties
  Accessible surface: 797.036  Positive charged surface: 446.831  Negative charged surface: 350.205  Volume: 427
  Hydrophobic surface: 600.122  Hydrophilic surface: 196.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.