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


CHEMDIV-ZINC03042932

 MMsINC code: MMs00907241
Type: Neutral
Formula: C20H23N3O2S
SMILES:   S1CC(=O)Nc2cc(ccc12)C(=O)NCCCN(CC)c1ccccc1
InChI:   InChI=1/C20H23N3O2S/c1-2-23(16-7-4-3-5-8-16)12-6-11-21-20(25)15-9-10-18-17(13-15)22-19(24)14-26-18/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,21,25)(H,22,24)

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)=84.2168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -5.15407  SlogP: 3.3772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513911  Sterimol/B1: 2.16754  Sterimol/B2: 3.66371  Sterimol/B3: 4.09887
  Sterimol/B4: 7.98098  Sterimol/L: 19.4358 
 
 Surface and Volume Properties
  Accessible surface: 661.477  Positive charged surface: 398.851  Negative charged surface: 262.626  Volume: 358.375
  Hydrophobic surface: 469.618  Hydrophilic surface: 191.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.