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


ASINEX-ZINC00820774

 MMsINC code: MMs00180914
Type: Neutral
Formula: C19H22N2O3S2
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=S)Nc1ccccc1
InChI:   InChI=1/C19H22N2O3S2/c1-4-23-17(22)15-13-10-19(2,3)24-11-14(13)26-16(15)21-18(25)20-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H2,20,21,25)

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)=191.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.528 g/mol  logS: -6.25005  SlogP: 4.85137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577994  Sterimol/B1: 2.26754  Sterimol/B2: 2.53052  Sterimol/B3: 4.87741
  Sterimol/B4: 10.2017  Sterimol/L: 17.6688 
 
 Surface and Volume Properties
  Accessible surface: 650.66  Positive charged surface: 403.607  Negative charged surface: 247.053  Volume: 354
  Hydrophobic surface: 464.969  Hydrophilic surface: 185.691
 
 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.