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


CHEMSTAR-ZINC04006987

 MMsINC code: MMs01086126
Type: Neutral
Formula: C17H18ClN3O3S
SMILES:   Clc1ccc(cc1)C1=NN(CC1)c1ccc(S(=O)(=O)NCCO)cc1
InChI:   InChI=1/C17H18ClN3O3S/c18-14-3-1-13(2-4-14)17-9-11-21(20-17)15-5-7-16(8-6-15)25(23,24)19-10-12-22/h1-8,19,22H,9-12H2

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)=59.3564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.868 g/mol  logS: -3.78178  SlogP: 2.225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627226  Sterimol/B1: 3.21357  Sterimol/B2: 4.28969  Sterimol/B3: 4.38073
  Sterimol/B4: 5.98514  Sterimol/L: 19.4346 
 
 Surface and Volume Properties
  Accessible surface: 622.454  Positive charged surface: 346.792  Negative charged surface: 275.661  Volume: 333
  Hydrophobic surface: 470.551  Hydrophilic surface: 151.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.