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


ENAMINE-ZINC04005363

 MMsINC code: MMs01530493
Type: Neutral
Formula: C14H23N3OS
SMILES:   S(CC(=O)NC1CCCC(C)C1C)c1nccn1C
InChI:   InChI=1/C14H23N3OS/c1-10-5-4-6-12(11(10)2)16-13(18)9-19-14-15-7-8-17(14)3/h7-8,10-12H,4-6,9H2,1-3H3,(H,16,18)/t10-,11-,12-/m1/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)=42.4351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.424 g/mol  logS: -3.86695  SlogP: 2.8123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673266  Sterimol/B1: 2.20986  Sterimol/B2: 3.86815  Sterimol/B3: 4.51912
  Sterimol/B4: 5.17447  Sterimol/L: 16.4644 
 
 Surface and Volume Properties
  Accessible surface: 541.062  Positive charged surface: 402.608  Negative charged surface: 138.454  Volume: 283.5
  Hydrophobic surface: 399.681  Hydrophilic surface: 141.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.