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


CHEMSTAR-ZINC01181316

 MMsINC code: MMs01077553
Type: Neutral
Formula: C21H20N2O3S2
SMILES:   S(C(C(=O)NCc1ccc(S(=O)(=O)N)cc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H20N2O3S2/c22-28(25,26)19-13-11-16(12-14-19)15-23-21(24)20(17-7-3-1-4-8-17)27-18-9-5-2-6-10-18/h1-14,20H,15H2,(H,23,24)(H2,22,25,26)/t20-/m0/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)=65.7998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -6.34126  SlogP: 3.8457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791092  Sterimol/B1: 2.56351  Sterimol/B2: 3.50854  Sterimol/B3: 4.20622
  Sterimol/B4: 11.8329  Sterimol/L: 17.143 
 
 Surface and Volume Properties
  Accessible surface: 675.983  Positive charged surface: 341.851  Negative charged surface: 334.133  Volume: 374.125
  Hydrophobic surface: 490.029  Hydrophilic surface: 185.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01077554
CHEMSTAR-ZINC01181316