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


PUBCHEM-ZINC04699327

 MMsINC code: MMs03159357
Type: Neutral
Formula: C20H22N2O3S
SMILES:   S1CC(N(C(=O)C)C1c1ccccc1O)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C20H22N2O3S/c1-13-7-9-15(10-8-13)11-21-19(25)17-12-26-20(22(17)14(2)23)16-5-3-4-6-18(16)24/h3-10,17,20,24H,11-12H2,1-2H3,(H,21,25)/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)=102.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -4.50627  SlogP: 3.34142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108638  Sterimol/B1: 4.44498  Sterimol/B2: 4.60509  Sterimol/B3: 4.80252
  Sterimol/B4: 5.2309  Sterimol/L: 16.3337 
 
 Surface and Volume Properties
  Accessible surface: 618.504  Positive charged surface: 382.496  Negative charged surface: 236.008  Volume: 348.5
  Hydrophobic surface: 495.218  Hydrophilic surface: 123.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.