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


ENAMINE-ZINC03321145

 MMsINC code: MMs01370263
Type: Neutral
Formula: C16H16ClNO2S
SMILES:   Clc1ccc(cc1)\C=C/1\S\C(\NC\1=O)=C\C(=O)C(C)(C)C
InChI:   InChI=1/C16H16ClNO2S/c1-16(2,3)13(19)9-14-18-15(20)12(21-14)8-10-4-6-11(17)7-5-10/h4-9H,1-3H3,(H,18,20)/b12-8-,14-9+

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)=76.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.828 g/mol  logS: -4.95303  SlogP: 4.0005  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0347862  Sterimol/B1: 3.37064  Sterimol/B2: 3.82052  Sterimol/B3: 4.61528
  Sterimol/B4: 5.62867  Sterimol/L: 16.9965 
 
 Surface and Volume Properties
  Accessible surface: 555.95  Positive charged surface: 273.306  Negative charged surface: 282.644  Volume: 293.5
  Hydrophobic surface: 386.821  Hydrophilic surface: 169.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01370264
ENAMINE-ZINC03321145