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ENAMINE-ZINC03430096

 MMsINC code: MMs01436981
Type: Neutral
Formula: C26H26N4O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)
cccc2
InChI:   InChI=1/C26H26N4O4S/c31-26(20-10-12-21(13-11-20)35(32,33)30-14-16-34-17-15-30)29-24(18-19-6-2-1-3-7-19)25-27-22-8-4-5-9-23(22)28-25/h1-13,24H,14-18H2,(H,27,28)(H,29,31)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.584 g/mol  logS: -5.58484  SlogP: 3.39307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693703  Sterimol/B1: 2.54404  Sterimol/B2: 4.03782  Sterimol/B3: 4.65453
  Sterimol/B4: 13.4499  Sterimol/L: 17.775 
 
 Surface and Volume Properties
  Accessible surface: 773.637  Positive charged surface: 459.748  Negative charged surface: 313.889  Volume: 450.875
  Hydrophobic surface: 649.349  Hydrophilic surface: 124.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.