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


CHEMDIV-ZINC03006961

 MMsINC code: MMs00901014
Type: Neutral
Formula: C22H30N4O6S2
SMILES:   s1c2c(CCN(C2)C)c(C(=O)N)c1NC(=O)c1ccc(S(=O)(=O)N(CCOC)CCOC)c
c1
InChI:   InChI=1/C22H30N4O6S2/c1-25-9-8-17-18(14-25)33-22(19(17)20(23)27)24-21(28)15-4-6-16(7-5-15)34(29,30)26(10-12-31-2)11-13-32-3/h4-7H,8-14H2,1-3H3,(H2,23,27)(H,24,28)

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)=107.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.636 g/mol  logS: -3.97908  SlogP: 1.63707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519391  Sterimol/B1: 3.43626  Sterimol/B2: 4.57136  Sterimol/B3: 5.27858
  Sterimol/B4: 6.34018  Sterimol/L: 23.2252 
 
 Surface and Volume Properties
  Accessible surface: 784.076  Positive charged surface: 583.021  Negative charged surface: 201.055  Volume: 457.625
  Hydrophobic surface: 594.058  Hydrophilic surface: 190.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00901015
CHEMDIV-ZINC03006961