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


CHEMDIV-ZINC03008521

 MMsINC code: MMs00901534
Type: Neutral
Formula: C20H25N3O3S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3ccc(cc3)C)c2NC(=O)CC2CCCCC2)C1
InChI:   InChI=1/C20H25N3O3S/c1-14-7-9-16(10-8-14)23-20(17-12-27(25,26)13-18(17)22-23)21-19(24)11-15-5-3-2-4-6-15/h7-10,15H,2-6,11-13H2,1H3,(H,21,24)

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)=117.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -5.5693  SlogP: 4.05082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474216  Sterimol/B1: 2.39583  Sterimol/B2: 3.24037  Sterimol/B3: 3.67684
  Sterimol/B4: 10.4824  Sterimol/L: 16.9983 
 
 Surface and Volume Properties
  Accessible surface: 644.444  Positive charged surface: 406.209  Negative charged surface: 238.235  Volume: 360.75
  Hydrophobic surface: 532.966  Hydrophilic surface: 111.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.