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PUBCHEM-ZINC00726767

 MMsINC code: MMs02733653
Type: Neutral
Formula: C26H25N5O4S2
SMILES:   S(=O)(=O)(Nc1ccccc1\C=N\c1ccc(S(=O)(=O)Nc2nc(cc(n2)C)C)cc1)c
1ccc(cc1)C
InChI:   InChI=1/C26H25N5O4S2/c1-18-8-12-23(13-9-18)36(32,33)30-25-7-5-4-6-21(25)17-27-22-10-14-24(15-11-22)37(34,35)31-26-28-19(2)16-20(3)29-26/h4-17,30H,1-3H3,(H,28,29,31)/b27-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.649 g/mol  logS: -7.2386  SlogP: 4.75406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123202  Sterimol/B1: 2.31801  Sterimol/B2: 3.82468  Sterimol/B3: 5.89882
  Sterimol/B4: 10.87  Sterimol/L: 17.9541 
 
 Surface and Volume Properties
  Accessible surface: 795.205  Positive charged surface: 434.08  Negative charged surface: 361.125  Volume: 474.875
  Hydrophobic surface: 607.773  Hydrophilic surface: 187.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.