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


ENAMINE-ZINC03417702

 MMsINC code: MMs01429955
Type: Neutral
Formula: C15H16ClN3OS
SMILES:   Clc1ccc(cc1)-c1nnc(SC2CCCC2=O)n1CC
InChI:   InChI=1/C15H16ClN3OS/c1-2-19-14(10-6-8-11(16)9-7-10)17-18-15(19)21-13-5-3-4-12(13)20/h6-9,13H,2-5H2,1H3/t13-/m0/s1

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)=63.3844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.832 g/mol  logS: -6.01334  SlogP: 4.0985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501429  Sterimol/B1: 2.50502  Sterimol/B2: 2.8367  Sterimol/B3: 4.09261
  Sterimol/B4: 6.93295  Sterimol/L: 17.503 
 
 Surface and Volume Properties
  Accessible surface: 539.976  Positive charged surface: 293.653  Negative charged surface: 246.324  Volume: 288.375
  Hydrophobic surface: 436.26  Hydrophilic surface: 103.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.