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PUBCHEM-ZINC02548493

 MMsINC code: MMs02899281
Type: Neutral
Formula: C23H30N6O3S
SMILES:   S(=O)(=O)(NC(=O)NCCCC)c1ccc(Nc2nc(nc3c2cccc3)CCN(C)C)cc1
InChI:   InChI=1/C23H30N6O3S/c1-4-5-15-24-23(30)28-33(31,32)18-12-10-17(11-13-18)25-22-19-8-6-7-9-20(19)26-21(27-22)14-16-29(2)3/h6-13H,4-5,14-16H2,1-3H3,(H2,24,28,30)(H,25,26,27)

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Potential Energy
Epot(MMFF94)=17.0645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.598 g/mol  logS: -5.14134  SlogP: 3.26547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122024  Sterimol/B1: 2.50767  Sterimol/B2: 6.65362  Sterimol/B3: 7.4913
  Sterimol/B4: 7.97363  Sterimol/L: 19.4633 
 
 Surface and Volume Properties
  Accessible surface: 810.828  Positive charged surface: 560.631  Negative charged surface: 244.52  Volume: 439.75
  Hydrophobic surface: 621.827  Hydrophilic surface: 189.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules


MMs02899282
PUBCHEM-ZINC02548493