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


NCID-ZINC01703017

 MMsINC code: MMs02332178
Type: Neutral
Formula: C18H15ClN6O2S
SMILES:   Clc1ccc(Nc2ncnc3n(cnc23)Cc2ccc(S(=O)(=O)N)cc2)cc1
InChI:   InChI=1/C18H15ClN6O2S/c19-13-3-5-14(6-4-13)24-17-16-18(22-10-21-17)25(11-23-16)9-12-1-7-15(8-2-12)28(20,26)27/h1-8,10-11H,9H2,(H2,20,26,27)(H,21,22,24)

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)=59.1059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.877 g/mol  logS: -6.02633  SlogP: 3.1854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804658  Sterimol/B1: 3.49906  Sterimol/B2: 3.62759  Sterimol/B3: 4.71466
  Sterimol/B4: 6.46303  Sterimol/L: 19.9211 
 
 Surface and Volume Properties
  Accessible surface: 641.983  Positive charged surface: 356.918  Negative charged surface: 285.065  Volume: 348.5
  Hydrophobic surface: 414.796  Hydrophilic surface: 227.187
 
 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


MMs02332179
NCID-ZINC01703017