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PUBCHEM-ZINC06135631

 MMsINC code: MMs03555956
Type: Neutral
Formula: C22H22N6O2S
SMILES:   S(Cc1nc(O)c2c(n1)cccc2)c1nnc(n1CC)C(NC(=O)c1ccccc1)C
InChI:   InChI=1/C22H22N6O2S/c1-3-28-19(14(2)23-20(29)15-9-5-4-6-10-15)26-27-22(28)31-13-18-24-17-12-8-7-11-16(17)21(30)25-18/h4-12,14H,3,13H2,1-2H3,(H,23,29)(H,24,25,30)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.524 g/mol  logS: -6.19937  SlogP: 4.3584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594894  Sterimol/B1: 2.39202  Sterimol/B2: 3.64063  Sterimol/B3: 6.60762
  Sterimol/B4: 6.66169  Sterimol/L: 22.0479 
 
 Surface and Volume Properties
  Accessible surface: 737.074  Positive charged surface: 415.708  Negative charged surface: 315.86  Volume: 402.875
  Hydrophobic surface: 502.311  Hydrophilic surface: 234.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.