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ENAMINE-ZINC03217931

 MMsINC code: MMs01311425
Type: Neutral
Formula: C25H23N5O6S2
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1cc(ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncc
cn2)cc1
InChI:   InChI=1/C25H23N5O6S2/c1-17-8-9-18(16-23(17)38(34,35)29-21-6-3-4-7-22(21)36-2)24(31)28-19-10-12-20(13-11-19)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)=83.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.62 g/mol  logS: -6.394  SlogP: 3.64752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459896  Sterimol/B1: 2.26307  Sterimol/B2: 4.00481  Sterimol/B3: 4.38602
  Sterimol/B4: 8.65108  Sterimol/L: 23.5414 
 
 Surface and Volume Properties
  Accessible surface: 800.51  Positive charged surface: 459.509  Negative charged surface: 341  Volume: 468.625
  Hydrophobic surface: 574.821  Hydrophilic surface: 225.689
 
 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.