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


CHEMBRIDGE-ZINC00722377

 MMsINC code: MMs00642107
Type: Neutral
Formula: C22H28N2O3S
SMILES:   s1c2CC(CCc2c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)C(C)(C)C)C
InChI:   InChI=1/C22H28N2O3S/c1-13-6-11-16-17(12-13)28-20(24-21(26)22(2,3)4)18(16)19(25)23-14-7-9-15(27-5)10-8-14/h7-10,13H,6,11-12H2,1-5H3,(H,23,25)(H,24,26)/t13-/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)=104.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -5.78905  SlogP: 5.11834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698629  Sterimol/B1: 2.50384  Sterimol/B2: 3.28807  Sterimol/B3: 3.87498
  Sterimol/B4: 11.4299  Sterimol/L: 17.7968 
 
 Surface and Volume Properties
  Accessible surface: 688.193  Positive charged surface: 467.983  Negative charged surface: 220.21  Volume: 389
  Hydrophobic surface: 553.168  Hydrophilic surface: 135.025
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.