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PUBCHEM-ZINC06171678

 MMsINC code: MMs03579263
Type: Neutral
Formula: C22H24N4O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)N=Nc1c2c(n(C(C)C)c1O)cccc2
InChI:   InChI=1/C22H24N4O4S/c1-15(2)26-19-11-4-3-10-18(19)20(22(26)28)23-24-21(27)16-8-7-9-17(14-16)31(29,30)25-12-5-6-13-25/h3-4,7-11,14-15,28H,5-6,12-13H2,1-2H3/b24-23+

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Potential Energy
Epot(MMFF94)=88.6773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.524 g/mol  logS: -4.86261  SlogP: 4.7319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538479  Sterimol/B1: 2.32688  Sterimol/B2: 2.66728  Sterimol/B3: 5.97945
  Sterimol/B4: 8.4402  Sterimol/L: 18.8162 
 
 Surface and Volume Properties
  Accessible surface: 712.81  Positive charged surface: 413.043  Negative charged surface: 293.897  Volume: 402.875
  Hydrophobic surface: 551.924  Hydrophilic surface: 160.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.