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


ENAMINE-ZINC03604162

 MMsINC code: MMs01521997
Type: Neutral
Formula: C18H23ClN4OS
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)NCCC(C)C)n1CC=C
InChI:   InChI=1/C18H23ClN4OS/c1-4-11-23-17(14-5-7-15(19)8-6-14)21-22-18(23)25-12-16(24)20-10-9-13(2)3/h4-8,13H,1,9-12H2,2-3H3,(H,20,24)

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)=63.3662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.928 g/mol  logS: -7.1487  SlogP: 4.3053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193167  Sterimol/B1: 2.02781  Sterimol/B2: 4.57003  Sterimol/B3: 4.9325
  Sterimol/B4: 5.19753  Sterimol/L: 22.5757 
 
 Surface and Volume Properties
  Accessible surface: 666.503  Positive charged surface: 374.911  Negative charged surface: 291.592  Volume: 361.125
  Hydrophobic surface: 460.828  Hydrophilic surface: 205.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.