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


CHEMDIV-ZINC03615203

 MMsINC code: MMs00911342
Type: Neutral
Formula: C21H20N2O3S
SMILES:   s1cccc1CC(=O)NC(C(=O)Nc1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C21H20N2O3S/c1-26-17-11-9-16(10-12-17)22-21(25)20(15-6-3-2-4-7-15)23-19(24)14-18-8-5-13-27-18/h2-13,20H,14H2,1H3,(H,22,25)(H,23,24)/t20-/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)=108.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -5.21386  SlogP: 3.89087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489718  Sterimol/B1: 3.70073  Sterimol/B2: 3.9385  Sterimol/B3: 4.19904
  Sterimol/B4: 7.39864  Sterimol/L: 20.1141 
 
 Surface and Volume Properties
  Accessible surface: 665.038  Positive charged surface: 387.102  Negative charged surface: 277.935  Volume: 361
  Hydrophobic surface: 595.365  Hydrophilic surface: 69.673
 
 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.