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


PUBCHEM-ZINC02697282

 MMsINC code: MMs02911227
Type: Neutral
Formula: C21H20N6O3S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=S)NC=2C(=O)N(N(C)C=2C)c2ccccc2)cc
1
InChI:   InChI=1/C21H20N6O3S3/c1-14-18(19(28)27(26(14)2)16-6-4-3-5-7-16)24-20(31)23-15-8-10-17(11-9-15)33(29,30)25-21-22-12-13-32-21/h3-13H,1-2H3,(H,22,25)(H2,23,24,31)

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)=169.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.628 g/mol  logS: -6.23447  SlogP: 3.3554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368481  Sterimol/B1: 2.07807  Sterimol/B2: 3.78262  Sterimol/B3: 4.682
  Sterimol/B4: 9.32594  Sterimol/L: 20.5296 
 
 Surface and Volume Properties
  Accessible surface: 733.595  Positive charged surface: 407.002  Negative charged surface: 326.593  Volume: 426.375
  Hydrophobic surface: 518.489  Hydrophilic surface: 215.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.