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


PUBCHEM-ZINC04515460

MMsINC code: MMs03127283

Type: Neutral
Formula: C16H17Cl2N3O2S
SMILES:   Clc1cc(Cl)ccc1C(=O)N(C(CC)C)CC(=O)Nc1sccn1
InChI:   InChI=1/C16H17Cl2N3O2S/c1-3-10(2)21(9-14(22)20-16-19-6-7-24-16)15(23)12-5-4-11(17)8-13(12)18/h4-8,10H,3,9H2,1-2H3,(H,19,20,22)/t10-/m1/s1

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)=191.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.303 g/mol  logS: -5.21759  SlogP: 4.3293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151439  Sterimol/B1: 2.2436  Sterimol/B2: 4.06206  Sterimol/B3: 4.91013
  Sterimol/B4: 9.80356  Sterimol/L: 14.6193 
 
 Surface and Volume Properties
  Accessible surface: 587.829  Positive charged surface: 290.514  Negative charged surface: 297.315  Volume: 326.5
  Hydrophobic surface: 471.537  Hydrophilic surface: 116.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.