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


ENAMINE-ZINC06881353

 MMsINC code: MMs01709595
Type: Neutral
Formula: C17H19ClN2OS
SMILES:   Clc1cc(NC(=O)CN2CCCC2c2sccc2)c(cc1)C
InChI:   InChI=1/C17H19ClN2OS/c1-12-6-7-13(18)10-14(12)19-17(21)11-20-8-2-4-15(20)16-5-3-9-22-16/h3,5-7,9-10,15H,2,4,8,11H2,1H3,(H,19,21)/t15-/m0/s1

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)=81.0127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.871 g/mol  logS: -4.50657  SlogP: 4.58102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877037  Sterimol/B1: 2.54654  Sterimol/B2: 2.70348  Sterimol/B3: 5.28956
  Sterimol/B4: 7.42906  Sterimol/L: 14.8839 
 
 Surface and Volume Properties
  Accessible surface: 580.391  Positive charged surface: 320.126  Negative charged surface: 260.264  Volume: 314.75
  Hydrophobic surface: 553.915  Hydrophilic surface: 26.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01709596
ENAMINE-ZINC06881353