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


ENAMINE-ZINC00530225

 MMsINC code: MMs01232660
Type: Neutral
Formula: C10H10ClN5OS
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)N)n1N
InChI:   InChI=1/C10H10ClN5OS/c11-7-3-1-2-6(4-7)9-14-15-10(16(9)13)18-5-8(12)17/h1-4H,5,13H2,(H2,12,17)

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)=49.9175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.743 g/mol  logS: -5.28496  SlogP: 0.8897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00869853  Sterimol/B1: 2.36547  Sterimol/B2: 2.46448  Sterimol/B3: 2.61286
  Sterimol/B4: 5.92396  Sterimol/L: 16.2868 
 
 Surface and Volume Properties
  Accessible surface: 481.852  Positive charged surface: 242.412  Negative charged surface: 239.44  Volume: 236.125
  Hydrophobic surface: 249.562  Hydrophilic surface: 232.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.