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


ENAMINE-ZINC05021076

 MMsINC code: MMs01576746
Type: Neutral
Formula: C15H19N3O2S
SMILES:   S(CC(=O)NC(C(C)C)C)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C15H19N3O2S/c1-10(2)11(3)16-13(19)9-21-15-18-17-14(20-15)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,16,19)/t11-/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)=56.0579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -6.20558  SlogP: 2.9894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175557  Sterimol/B1: 2.41248  Sterimol/B2: 3.5688  Sterimol/B3: 4.04949
  Sterimol/B4: 4.14594  Sterimol/L: 19.9828 
 
 Surface and Volume Properties
  Accessible surface: 573.914  Positive charged surface: 329.457  Negative charged surface: 244.456  Volume: 291.5
  Hydrophobic surface: 373.739  Hydrophilic surface: 200.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.