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


ENAMINE-ZINC03451165

 MMsINC code: MMs01450704
Type: Neutral
Formula: C15H16ClN5O2S
SMILES:   Clc1ccccc1-c1nnc(SCC(=O)NC(=O)NCC=C)n1C
InChI:   InChI=1/C15H16ClN5O2S/c1-3-8-17-14(23)18-12(22)9-24-15-20-19-13(21(15)2)10-6-4-5-7-11(10)16/h3-7H,1,8-9H2,2H3,(H2,17,18,22,23)

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)=34.0276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.845 g/mol  logS: -5.81781  SlogP: 2.5986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142496  Sterimol/B1: 2.10802  Sterimol/B2: 2.57235  Sterimol/B3: 3.54612
  Sterimol/B4: 6.87575  Sterimol/L: 21.9771 
 
 Surface and Volume Properties
  Accessible surface: 625.838  Positive charged surface: 348.474  Negative charged surface: 277.364  Volume: 321.875
  Hydrophobic surface: 395.357  Hydrophilic surface: 230.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.