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


ENAMINE-ZINC06111410

 MMsINC code: MMs01656681
Type: Neutral
Formula: C18H23N3O2S
SMILES:   s1c2CCCc2c2c1N=CN(CC(=O)N(C)C1CCCCC1)C2=O
InChI:   InChI=1/C18H23N3O2S/c1-20(12-6-3-2-4-7-12)15(22)10-21-11-19-17-16(18(21)23)13-8-5-9-14(13)24-17/h11-12H,2-10H2,1H3

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)=61.6932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -4.05806  SlogP: 3.14344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701196  Sterimol/B1: 2.33539  Sterimol/B2: 3.50819  Sterimol/B3: 5.78363
  Sterimol/B4: 5.80935  Sterimol/L: 17.0916 
 
 Surface and Volume Properties
  Accessible surface: 593.332  Positive charged surface: 427.589  Negative charged surface: 165.743  Volume: 328.5
  Hydrophobic surface: 504.747  Hydrophilic surface: 88.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.