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PUBCHEM-ZINC05839790

 MMsINC code: MMs03410095
Type: Neutral
Formula: C22H27N5O2S
SMILES:   S(=O)(=O)(N)c1ccc(N=Nc2c3c(cccc3)c(NCCN(CC)CC)cc2)cc1
InChI:   InChI=1/C22H27N5O2S/c1-3-27(4-2)16-15-24-21-13-14-22(20-8-6-5-7-19(20)21)26-25-17-9-11-18(12-10-17)30(23,28)29/h5-14,24H,3-4,15-16H2,1-2H3,(H2,23,28,29)/b26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.557 g/mol  logS: -5.73094  SlogP: 4.6563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022728  Sterimol/B1: 2.21522  Sterimol/B2: 5.17773  Sterimol/B3: 5.35905
  Sterimol/B4: 6.95274  Sterimol/L: 21.8561 
 
 Surface and Volume Properties
  Accessible surface: 737.638  Positive charged surface: 436.174  Negative charged surface: 291.363  Volume: 406.625
  Hydrophobic surface: 549.968  Hydrophilic surface: 187.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03410096
PUBCHEM-ZINC05839790