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


ENAMINE-ZINC03282930

 MMsINC code: MMs01349050
Type: Neutral
Formula: C13H21ClN2O2S
SMILES:   Clc1ccc(S(=O)(=O)NCC(CN(C)C)(C)C)cc1
InChI:   InChI=1/C13H21ClN2O2S/c1-13(2,10-16(3)4)9-15-19(17,18)12-7-5-11(14)6-8-12/h5-8,15H,9-10H2,1-4H3

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)=46.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.842 g/mol  logS: -2.46035  SlogP: 2.2061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139482  Sterimol/B1: 2.62336  Sterimol/B2: 3.96748  Sterimol/B3: 4.48246
  Sterimol/B4: 6.30607  Sterimol/L: 14.4127 
 
 Surface and Volume Properties
  Accessible surface: 528.966  Positive charged surface: 308.272  Negative charged surface: 220.693  Volume: 283.125
  Hydrophobic surface: 429.51  Hydrophilic surface: 99.456
 
 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


MMs01349051
ENAMINE-ZINC03282930