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ENAMINE-ZINC02621013

 MMsINC code: MMs01255351
Type: Neutral
Formula: C26H23N3O5S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1)c1ccc(NC(=O)CNC(=O)c2cc3c(cc2)cccc3)
cc1
InChI:   InChI=1/C26H23N3O5S/c1-34-23-12-8-22(9-13-23)29-35(32,33)24-14-10-21(11-15-24)28-25(30)17-27-26(31)20-7-6-18-4-2-3-5-19(18)16-20/h2-16,29H,17H2,1H3,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.552 g/mol  logS: -7.11754  SlogP: 4.0177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551439  Sterimol/B1: 2.35389  Sterimol/B2: 3.34719  Sterimol/B3: 5.72681
  Sterimol/B4: 10.374  Sterimol/L: 21.1801 
 
 Surface and Volume Properties
  Accessible surface: 780.101  Positive charged surface: 448.388  Negative charged surface: 321.147  Volume: 441.5
  Hydrophobic surface: 596.354  Hydrophilic surface: 183.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.