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


IBS-ZINC02230885

 MMsINC code: MMs01810303
Type: Neutral
Formula: C21H19N5O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2n[nH]c(c2)-c2cc(C)c(cc2O)C)cc
1
InChI:   InChI=1/C21H19N5O4S2/c1-12-9-16(19(27)10-13(12)2)17-11-18(25-24-17)20(28)23-14-3-5-15(6-4-14)32(29,30)26-21-22-7-8-31-21/h3-11,27H,1-2H3,(H,22,26)(H,23,28)(H,24,25)

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)=98.0691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.546 g/mol  logS: -6.05811  SlogP: 3.90874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229491  Sterimol/B1: 3.21487  Sterimol/B2: 3.2628  Sterimol/B3: 4.84731
  Sterimol/B4: 6.59239  Sterimol/L: 21.8807 
 
 Surface and Volume Properties
  Accessible surface: 716.992  Positive charged surface: 397.088  Negative charged surface: 319.904  Volume: 398.875
  Hydrophobic surface: 460.406  Hydrophilic surface: 256.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.