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


PUBCHEM-ZINC05592529

 MMsINC code: MMs03316669
Type: Neutral
Formula: C23H25NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1c(cccc1C)C(C)(C)C
InChI:   InChI=1/C23H25NO3S/c1-14-7-6-8-18(23(3,4)5)19(14)27-13-16-9-11-17(12-10-16)21-24-15(2)20(28-21)22(25)26/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)=120.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -7.06076  SlogP: 6.26804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330234  Sterimol/B1: 2.26917  Sterimol/B2: 3.48838  Sterimol/B3: 3.74748
  Sterimol/B4: 8.58574  Sterimol/L: 19.4436 
 
 Surface and Volume Properties
  Accessible surface: 663.235  Positive charged surface: 385.023  Negative charged surface: 278.212  Volume: 386
  Hydrophobic surface: 511.199  Hydrophilic surface: 152.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03316670
PUBCHEM-ZINC05592529