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


ENAMINE-ZINC03404994

 MMsINC code: MMs01422132
Type: Neutral
Formula: C17H18ClN3O7S
SMILES:   Clc1ccc(S(=O)(=O)N(C)C)cc1C(OCC(=O)NC(=O)NCc1occc1)=O
InChI:   InChI=1/C17H18ClN3O7S/c1-21(2)29(25,26)12-5-6-14(18)13(8-12)16(23)28-10-15(22)20-17(24)19-9-11-4-3-7-27-11/h3-8H,9-10H2,1-2H3,(H2,19,20,22,24)

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)=42.3736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.864 g/mol  logS: -4.33503  SlogP: 1.6325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237006  Sterimol/B1: 2.17943  Sterimol/B2: 2.65256  Sterimol/B3: 4.37766
  Sterimol/B4: 9.4608  Sterimol/L: 20.7059 
 
 Surface and Volume Properties
  Accessible surface: 700.859  Positive charged surface: 395.323  Negative charged surface: 305.536  Volume: 366.25
  Hydrophobic surface: 492.805  Hydrophilic surface: 208.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.