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


PUBCHEM-ZINC01129346

 MMsINC code: MMs02776029
Type: Neutral
Formula: C24H26N2O5S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(=O)NCc2ccc(OC)cc2)cc1
InChI:   InChI=1/C24H26N2O5S/c1-18(20-6-4-3-5-7-20)26-32(28,29)23-14-12-22(13-15-23)31-17-24(27)25-16-19-8-10-21(30-2)11-9-19/h3-15,18,26H,16-17H2,1-2H3,(H,25,27)/t18-/m1/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)=76.1043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.547 g/mol  logS: -5.3592  SlogP: 3.7918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369288  Sterimol/B1: 3.09495  Sterimol/B2: 5.33917  Sterimol/B3: 5.60951
  Sterimol/B4: 6.10473  Sterimol/L: 23.1619 
 
 Surface and Volume Properties
  Accessible surface: 772.174  Positive charged surface: 459.65  Negative charged surface: 312.524  Volume: 422.375
  Hydrophobic surface: 608.027  Hydrophilic surface: 164.147
 
 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.