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PUBCHEM-ZINC06079501

 MMsINC code: MMs03532070
Type: Neutral
Formula: C24H26N4O2S
SMILES:   S(=O)(=O)(Nc1ccccc1CNc1nc2c(n1C(C)C)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C24H26N4O2S/c1-17(2)28-23-11-7-6-10-22(23)26-24(28)25-16-19-8-4-5-9-21(19)27-31(29,30)20-14-12-18(3)13-15-20/h4-15,17,27H,16H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.564 g/mol  logS: -6.65487  SlogP: 5.70042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117491  Sterimol/B1: 3.05563  Sterimol/B2: 4.19686  Sterimol/B3: 5.69836
  Sterimol/B4: 8.298  Sterimol/L: 17.8708 
 
 Surface and Volume Properties
  Accessible surface: 710.69  Positive charged surface: 396.89  Negative charged surface: 313.8  Volume: 417.375
  Hydrophobic surface: 580.077  Hydrophilic surface: 130.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.