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


ENAMINE-ZINC03539142

 MMsINC code: MMs01497989
Type: Ionized
Formula: C17H21ClN3O4S2+
SMILES:   Clc1cc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3sccc3)CC2)c(OC)cc1
InChI:   InChI=1/C17H20ClN3O4S2/c1-25-15-5-4-13(18)11-14(15)19-16(22)12-20-6-8-21(9-7-20)27(23,24)17-3-2-10-26-17/h2-5,10-11H,6-9,12H2,1H3,(H,19,22)/p+1

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)=82.2553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.957 g/mol  logS: -4.06689  SlogP: 0.938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822064  Sterimol/B1: 2.83714  Sterimol/B2: 3.64817  Sterimol/B3: 4.69848
  Sterimol/B4: 8.43893  Sterimol/L: 16.9507 
 
 Surface and Volume Properties
  Accessible surface: 652.629  Positive charged surface: 378.839  Negative charged surface: 273.79  Volume: 370.75
  Hydrophobic surface: 533.662  Hydrophilic surface: 118.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01497988
ENAMINE-ZINC03539142