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


ENAMINE-ZINC02627740

 MMsINC code: MMs01260025
Type: Neutral
Formula: C17H16ClN3OS2
SMILES:   Clc1cc(ccc1)C(=O)C(Sc1nnc(n1CC)-c1sccc1)C
InChI:   InChI=1/C17H16ClN3OS2/c1-3-21-16(14-8-5-9-23-14)19-20-17(21)24-11(2)15(22)12-6-4-7-13(18)10-12/h4-11H,3H2,1-2H3/t11-/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)=66.6738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.92 g/mol  logS: -7.2967  SlogP: 5.3098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325176  Sterimol/B1: 2.41064  Sterimol/B2: 3.29318  Sterimol/B3: 3.43621
  Sterimol/B4: 8.21452  Sterimol/L: 18.5271 
 
 Surface and Volume Properties
  Accessible surface: 607.092  Positive charged surface: 278.655  Negative charged surface: 328.437  Volume: 334.125
  Hydrophobic surface: 483.274  Hydrophilic surface: 123.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.