logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NIH-ZINC06551924

 MMsINC code: MMs02540390
Type: Neutral
Formula: C23H29N3O5S
SMILES:   S(=O)(=O)(NCC(=O)N(CC1OCCC1)CC(=O)NCc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C23H29N3O5S/c1-18-9-11-21(12-10-18)32(29,30)25-15-23(28)26(16-20-8-5-13-31-20)17-22(27)24-14-19-6-3-2-4-7-19/h2-4,6-7,9-12,20,25H,5,8,13-17H2,1H3,(H,24,27)/t20-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=73.9578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.567 g/mol  logS: -4.39885  SlogP: 1.86372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982834  Sterimol/B1: 2.30374  Sterimol/B2: 3.02135  Sterimol/B3: 7.85248
  Sterimol/B4: 9.91684  Sterimol/L: 20.6555 
 
 Surface and Volume Properties
  Accessible surface: 779.932  Positive charged surface: 482.972  Negative charged surface: 296.96  Volume: 431.75
  Hydrophobic surface: 617.677  Hydrophilic surface: 162.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.