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


ASINEX-ZINC05016410

 MMsINC code: MMs00436230
Type: Neutral
Formula: C10H11N5O3S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)-c1nn(nn1)CC(=O)N
InChI:   InChI=1/C10H11N5O3S/c1-19(17,18)8-4-2-7(3-5-8)10-12-14-15(13-10)6-9(11)16/h2-5H,6H2,1H3,(H2,11,16)

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)=51.3535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.296 g/mol  logS: -2.33438  SlogP: -0.5047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419024  Sterimol/B1: 2.11022  Sterimol/B2: 3.20151  Sterimol/B3: 4.2445
  Sterimol/B4: 4.45054  Sterimol/L: 16.3425 
 
 Surface and Volume Properties
  Accessible surface: 480.198  Positive charged surface: 251.345  Negative charged surface: 228.853  Volume: 231.125
  Hydrophobic surface: 241.398  Hydrophilic surface: 238.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: no related molecules available.