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


CHEMDIV-ZINC02907934

 MMsINC code: MMs00888864
Type: Neutral
Formula: C20H21N3O4S2
SMILES:   S(=O)(=O)(NCC(Nc1ccc(S(=O)(=O)N)cc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H21N3O4S2/c21-28(24,25)18-13-11-17(12-14-18)23-20(16-7-3-1-4-8-16)15-22-29(26,27)19-9-5-2-6-10-19/h1-14,20,22-23H,15H2,(H2,21,24,25)/t20-/m1/s1

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)=48.7351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.537 g/mol  logS: -4.80817  SlogP: 2.5612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110508  Sterimol/B1: 2.47126  Sterimol/B2: 3.38595  Sterimol/B3: 5.56689
  Sterimol/B4: 9.56479  Sterimol/L: 17.7719 
 
 Surface and Volume Properties
  Accessible surface: 688.661  Positive charged surface: 340.974  Negative charged surface: 347.687  Volume: 380.5
  Hydrophobic surface: 472.942  Hydrophilic surface: 215.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00888865
CHEMDIV-ZINC02907934