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


PUBCHEM-ZINC05592530

 MMsINC code: MMs03316671
Type: Neutral
Formula: C23H25NO4S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1ccc(OC)cc1C(C)(C)C
InChI:   InChI=1/C23H25NO4S/c1-14-20(22(25)26)29-21(24-14)16-8-6-15(7-9-16)13-28-19-11-10-17(27-5)12-18(19)23(2,3)4/h6-12H,13H2,1-5H3,(H,25,26)

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)=114.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.522 g/mol  logS: -6.95067  SlogP: 5.96822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591398  Sterimol/B1: 2.35449  Sterimol/B2: 4.25848  Sterimol/B3: 5.58313
  Sterimol/B4: 6.06533  Sterimol/L: 21.3842 
 
 Surface and Volume Properties
  Accessible surface: 696.125  Positive charged surface: 437.035  Negative charged surface: 259.09  Volume: 393.375
  Hydrophobic surface: 527.249  Hydrophilic surface: 168.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03316672
PUBCHEM-ZINC05592530