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


ENAMINE-ZINC06087699

 MMsINC code: MMs01655928
Type: Neutral
Formula: C19H25N3O2S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)NC1CCCCC1C)C2=O
InChI:   InChI=1/C19H25N3O2S/c1-12-6-2-4-8-14(12)21-16(23)10-22-11-20-18-17(19(22)24)13-7-3-5-9-15(13)25-18/h11-12,14H,2-10H2,1H3,(H,21,23)/t12-,14+/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)=38.8563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -4.88104  SlogP: 3.43734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456798  Sterimol/B1: 2.21229  Sterimol/B2: 3.30458  Sterimol/B3: 3.94395
  Sterimol/B4: 7.64567  Sterimol/L: 17.4939 
 
 Surface and Volume Properties
  Accessible surface: 611.355  Positive charged surface: 432.363  Negative charged surface: 178.992  Volume: 342.75
  Hydrophobic surface: 502.054  Hydrophilic surface: 109.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.