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


CHEMDIV-ZINC06875330

 MMsINC code: MMs01050746
Type: Neutral
Formula: C22H20N2O3S
SMILES:   s1cccc1C1N(C)C(=O)c2c(cccc2)C1C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C22H20N2O3S/c1-24-20(18-8-5-13-28-18)19(16-6-3-4-7-17(16)22(24)26)21(25)23-14-9-11-15(27-2)12-10-14/h3-13,19-20H,1-2H3,(H,23,25)/t19-,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)=107.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -5.10483  SlogP: 4.4014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123516  Sterimol/B1: 2.26908  Sterimol/B2: 2.71345  Sterimol/B3: 6.09298
  Sterimol/B4: 8.47447  Sterimol/L: 18.2602 
 
 Surface and Volume Properties
  Accessible surface: 627.547  Positive charged surface: 396.388  Negative charged surface: 231.159  Volume: 367.125
  Hydrophobic surface: 569.724  Hydrophilic surface: 57.823
 
 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.