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


PUBCHEM-ZINC01804055

 MMsINC code: MMs02821210
Type: Ionized
Formula: C26H30N2O3S3
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

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)=75.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.735 g/mol  logS: -7.58893  SlogP: 6.27434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236374  Sterimol/B1: 2.53272  Sterimol/B2: 4.72958  Sterimol/B3: 5.85856
  Sterimol/B4: 12.2678  Sterimol/L: 17.8069 
 
 Surface and Volume Properties
  Accessible surface: 780.203  Positive charged surface: 432.796  Negative charged surface: 347.408  Volume: 481.625
  Hydrophobic surface: 593.622  Hydrophilic surface: 186.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:  
   
Parent related molecule:


MMs02821209
PUBCHEM-ZINC01804055