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


PUBCHEM-ZINC01804055

 MMsINC code: MMs02821209
Type: Neutral
Formula: C26H31N2O3S3+
SMILES:   s1c2c([n+](CCCS(O)(=O)=O)c1\C=C(\C=C\1/Sc3c(N/1CC)cc(cc3)C)/
CC)cc(cc2)C
InChI:   InChI=1/C26H30N2O3S3/c1-5-20(16-25-27(6-2)21-14-18(3)8-10-23(21)32-25)17-26-28(12-7-13-34(29,30)31)22-15-19(4)9-11-24(22)33-26/h8-11,14-17H,5-7,12-13H2,1-4H3/p+1

Download   format file 
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)=137.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.743 g/mol  logS: -7.51741  SlogP: 6.05124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152581  Sterimol/B1: 1.969  Sterimol/B2: 2.49743  Sterimol/B3: 8.47916
  Sterimol/B4: 10.1158  Sterimol/L: 18.3099 
 
 Surface and Volume Properties
  Accessible surface: 801.679  Positive charged surface: 475.867  Negative charged surface: 325.812  Volume: 476.5
  Hydrophobic surface: 582.795  Hydrophilic surface: 218.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02821210
PUBCHEM-ZINC01804055