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


ASINEX-ZINC03140762

 MMsINC code: MMs00286713
Type: Neutral
Formula: C16H22N4O2S2
SMILES:   S(SCc1c[nH+]c(C)c([O-])c1CN)Cc1c[nH+]c(C)c([O-])c1CN
InChI:   InChI=1/C16H22N4O2S2/c1-9-15(21)13(3-17)11(5-19-9)7-23-24-8-12-6-20-10(2)16(22)14(12)4-18/h5-6,21-22H,3-4,7-8,17-18H2,1-2H3

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)=78.1026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.51 g/mol  logS: -2.41058  SlogP: 3.28384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0550821  Sterimol/B1: 2.85649  Sterimol/B2: 3.69927  Sterimol/B3: 4.32092
  Sterimol/B4: 7.02572  Sterimol/L: 16.9944 
 
 Surface and Volume Properties
  Accessible surface: 603.547  Positive charged surface: 409.545  Negative charged surface: 194.002  Volume: 336.75
  Hydrophobic surface: 290.031  Hydrophilic surface: 313.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 2
  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


MMs00286714
ASINEX-ZINC03140762