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


ASINEX-ZINC04937998

 MMsINC code: MMs00406135
Type: Neutral
Formula: C15H19ClN4O3S
SMILES:   Clc1ccccc1N(S(=O)(=O)C)CC(=O)NCCCn1ccnc1
InChI:   InChI=1/C15H19ClN4O3S/c1-24(22,23)20(14-6-3-2-5-13(14)16)11-15(21)18-7-4-9-19-10-8-17-12-19/h2-3,5-6,8,10,12H,4,7,9,11H2,1H3,(H,18,21)

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)=65.3072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.861 g/mol  logS: -2.69964  SlogP: 1.7754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528882  Sterimol/B1: 2.40315  Sterimol/B2: 3.91949  Sterimol/B3: 3.92096
  Sterimol/B4: 8.20102  Sterimol/L: 17.3687 
 
 Surface and Volume Properties
  Accessible surface: 604.983  Positive charged surface: 374.826  Negative charged surface: 230.158  Volume: 325.375
  Hydrophobic surface: 474.787  Hydrophilic surface: 130.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.