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PUBCHEM-ZINC04257433

 MMsINC code: MMs03107724
Type: Neutral
Formula: C23H22N4O2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)-c1cc2c(ncnc2NCc2cc(ccc2)C)cc1)C
InChI:   InChI=1/C23H22N4O2S/c1-16-5-3-6-17(11-16)14-24-23-21-13-19(9-10-22(21)25-15-26-23)18-7-4-8-20(12-18)27-30(2,28)29/h3-13,15,27H,14H2,1-2H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -6.74832  SlogP: 4.85522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068305  Sterimol/B1: 2.27261  Sterimol/B2: 2.51196  Sterimol/B3: 6.00754
  Sterimol/B4: 10.3295  Sterimol/L: 17.9697 
 
 Surface and Volume Properties
  Accessible surface: 706.299  Positive charged surface: 392.778  Negative charged surface: 298.176  Volume: 392.75
  Hydrophobic surface: 535.326  Hydrophilic surface: 170.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.