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


ENAMINE-ZINC05019680

 MMsINC code: MMs01576018
Type: Neutral
Formula: C18H18N2O3S2
SMILES:   S(C)c1ccc(cc1)CSc1oc(nn1)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H18N2O3S2/c1-21-15-9-6-13(10-16(15)22-2)17-19-20-18(23-17)25-11-12-4-7-14(24-3)8-5-12/h4-10H,11H2,1-3H3

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)=87.8091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.485 g/mol  logS: -7.86511  SlogP: 5.0344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269454  Sterimol/B1: 2.05053  Sterimol/B2: 3.19669  Sterimol/B3: 4.19912
  Sterimol/B4: 7.49051  Sterimol/L: 22.1079 
 
 Surface and Volume Properties
  Accessible surface: 663.923  Positive charged surface: 401.383  Negative charged surface: 262.541  Volume: 342.75
  Hydrophobic surface: 491.945  Hydrophilic surface: 171.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.