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


CHEMBRIDGE-ZINC02853356

MMsINC code: MMs00727230

Type: Neutral
Formula: C18H20N2O2S
SMILES:   S=C(Nc1ccc(cc1)C(=O)C)NC(C)c1cc(OC)ccc1
InChI:   InChI=1/C18H20N2O2S/c1-12(15-5-4-6-17(11-15)22-3)19-18(23)20-16-9-7-14(8-10-16)13(2)21/h4-12H,1-3H3,(H2,19,20,23)/t12-/m1/s1

Download   format file 
Drug Similarity  |  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)=110.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.436 g/mol  logS: -5.10259  SlogP: 4.0409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500605  Sterimol/B1: 2.16738  Sterimol/B2: 3.02156  Sterimol/B3: 5.47275
  Sterimol/B4: 5.53658  Sterimol/L: 18.9171 
 
 Surface and Volume Properties
  Accessible surface: 600.11  Positive charged surface: 362.794  Negative charged surface: 237.316  Volume: 320.25
  Hydrophobic surface: 453.844  Hydrophilic surface: 146.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.