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


CHEMDIV-ZINC02722926

 MMsINC code: MMs00886782
Type: Neutral
Formula: C20H18N4O4S2
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)NCCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C20H18N4O4S2/c1-12-3-2-10-24-17(12)23-19-15(20(24)26)11-16(29-19)18(25)22-9-8-13-4-6-14(7-5-13)30(21,27)28/h2-7,10-11H,8-9H2,1H3,(H,22,25)(H2,21,27,28)

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)=44.3161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.52 g/mol  logS: -5.34968  SlogP: 2.32737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171253  Sterimol/B1: 1.969  Sterimol/B2: 3.61512  Sterimol/B3: 3.61957
  Sterimol/B4: 7.32382  Sterimol/L: 23.0811 
 
 Surface and Volume Properties
  Accessible surface: 699.839  Positive charged surface: 351.214  Negative charged surface: 348.625  Volume: 376.625
  Hydrophobic surface: 469.476  Hydrophilic surface: 230.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00886783
CHEMDIV-ZINC02722926