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


CHEMDIV-ZINC01061466

 MMsINC code: MMs00861997
Type: Neutral
Formula: C19H23N3O2S2
SMILES:   s1c2cc(NC(=O)C3CCCCC3)ccc2nc1SCC(=O)NC1CC1
InChI:   InChI=1/C19H23N3O2S2/c23-17(20-13-6-7-13)11-25-19-22-15-9-8-14(10-16(15)26-19)21-18(24)12-4-2-1-3-5-12/h8-10,12-13H,1-7,11H2,(H,20,23)(H,21,24)

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)=61.5497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.544 g/mol  logS: -6.47469  SlogP: 4.1858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167908  Sterimol/B1: 2.20334  Sterimol/B2: 2.47205  Sterimol/B3: 4.19666
  Sterimol/B4: 6.17416  Sterimol/L: 22.9703 
 
 Surface and Volume Properties
  Accessible surface: 686.047  Positive charged surface: 435.741  Negative charged surface: 250.307  Volume: 365.875
  Hydrophobic surface: 503.099  Hydrophilic surface: 182.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.