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


OTAVA-ZINC05556675

 MMsINC code: MMs02602815
Type: Neutral
Formula: C21H23N3O3S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)Nc1cc(ccc1OC)C)C2=O)C
InChI:   InChI=1/C21H23N3O3S/c1-12-5-7-16(27-3)15(8-12)23-18(25)10-24-11-22-20-19(21(24)26)14-6-4-13(2)9-17(14)28-20/h5,7-8,11,13H,4,6,9-10H2,1-3H3,(H,23,25)/t13-/m0/s1

Download   format file 
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)=85.1538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -6.07151  SlogP: 3.94416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505448  Sterimol/B1: 2.30743  Sterimol/B2: 3.70607  Sterimol/B3: 4.60215
  Sterimol/B4: 8.43749  Sterimol/L: 18.7984 
 
 Surface and Volume Properties
  Accessible surface: 670.364  Positive charged surface: 467.806  Negative charged surface: 202.558  Volume: 369.375
  Hydrophobic surface: 545.843  Hydrophilic surface: 124.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.