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


CHEMDIV-ZINC03007164

 MMsINC code: MMs00901085
Type: Ionized
Formula: C26H36N3O5S2+
SMILES:   s1c2c(CC[NH+](C2)C(C)C)c(C(OCC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2C
CC(CC2)C)cc1
InChI:   InChI=1/C26H35N3O5S2/c1-5-34-26(31)23-21-12-13-28(17(2)3)16-22(21)35-25(23)27-24(30)19-6-8-20(9-7-19)36(32,33)29-14-10-18(4)11-15-29/h6-9,17-18H,5,10-16H2,1-4H3,(H,27,30)/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)=57.0172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.722 g/mol  logS: -6.05002  SlogP: 3.21347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666463  Sterimol/B1: 2.5706  Sterimol/B2: 3.68548  Sterimol/B3: 6.08316
  Sterimol/B4: 10.368  Sterimol/L: 20.2437 
 
 Surface and Volume Properties
  Accessible surface: 820.969  Positive charged surface: 557.505  Negative charged surface: 263.464  Volume: 504.875
  Hydrophobic surface: 609.504  Hydrophilic surface: 211.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00901084
CHEMDIV-ZINC03007164