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


ENAMINE-ZINC04275617

 MMsINC code: MMs01537866
Type: Neutral
Formula: C14H13ClN2O2S
SMILES:   Clc1ccc(cc1)/C(=N/S(=O)(=O)c1ccc(cc1)C)/N
InChI:   InChI=1/C14H13ClN2O2S/c1-10-2-8-13(9-3-10)20(18,19)17-14(16)11-4-6-12(15)7-5-11/h2-9H,1H3,(H2,16,17)

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)=51.5161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.789 g/mol  logS: -4.98693  SlogP: 2.74262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571232  Sterimol/B1: 3.61763  Sterimol/B2: 3.61819  Sterimol/B3: 3.79546
  Sterimol/B4: 5.60751  Sterimol/L: 16.4452 
 
 Surface and Volume Properties
  Accessible surface: 532.635  Positive charged surface: 238.856  Negative charged surface: 293.779  Volume: 268.75
  Hydrophobic surface: 430.452  Hydrophilic surface: 102.183
 
 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.