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


ENAMINE-ZINC02650276

 MMsINC code: MMs01274947
Type: Neutral
Formula: C9H10ClNO2S
SMILES:   Clc1cc(S(=O)(=O)NCC=C)ccc1
InChI:   InChI=1/C9H10ClNO2S/c1-2-6-11-14(12,13)9-5-3-4-8(10)7-9/h2-5,7,11H,1,6H2

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)=-4.31376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.703 g/mol  logS: -2.45338  SlogP: 1.8043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176121  Sterimol/B1: 2.66109  Sterimol/B2: 3.39172  Sterimol/B3: 4.9183
  Sterimol/B4: 6.12496  Sterimol/L: 11.8409 
 
 Surface and Volume Properties
  Accessible surface: 420.873  Positive charged surface: 178.488  Negative charged surface: 242.385  Volume: 198.25
  Hydrophobic surface: 279.767  Hydrophilic surface: 141.106
 
 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: no related molecules available.