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ENAMINE-ZINC03217823

 MMsINC code: MMs01311369
Type: Neutral
Formula: C25H23N5O6S2
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc
2)c(cc1)C
InChI:   InChI=1/C25H23N5O6S2/c1-17-8-11-20(38(34,35)29-22-6-3-4-7-23(22)36-2)16-21(17)24(31)28-18-9-12-19(13-10-18)37(32,33)30-25-26-14-5-15-27-25/h3-16,29H,1-2H3,(H,28,31)(H,26,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.62 g/mol  logS: -6.70745  SlogP: 3.64752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104002  Sterimol/B1: 2.17092  Sterimol/B2: 3.75065  Sterimol/B3: 5.97444
  Sterimol/B4: 9.68843  Sterimol/L: 19.0363 
 
 Surface and Volume Properties
  Accessible surface: 789.695  Positive charged surface: 463.577  Negative charged surface: 326.119  Volume: 469.125
  Hydrophobic surface: 568.607  Hydrophilic surface: 221.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.