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


IBS-ZINC02125266

 MMsINC code: MMs01791253
Type: Neutral
Formula: C20H20N2O3S
SMILES:   S1CC(N2C1c1c(cccc1)C2=O)C(=O)NCCc1ccc(OC)cc1
InChI:   InChI=1/C20H20N2O3S/c1-25-14-8-6-13(7-9-14)10-11-21-18(23)17-12-26-20-16-5-3-2-4-15(16)19(24)22(17)20/h2-9,17,20H,10-12H2,1H3,(H,21,23)/t17-,20+/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)=116.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -4.62119  SlogP: 2.71937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391571  Sterimol/B1: 3.13437  Sterimol/B2: 3.22405  Sterimol/B3: 4.39659
  Sterimol/B4: 6.63128  Sterimol/L: 20.4863 
 
 Surface and Volume Properties
  Accessible surface: 639.06  Positive charged surface: 405.092  Negative charged surface: 233.968  Volume: 343.625
  Hydrophobic surface: 519.352  Hydrophilic surface: 119.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.