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


ENAMINE-ZINC06087799

 MMsINC code: MMs01656018
Type: Neutral
Formula: C16H19N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)NC1CC1)C2=O)C
InChI:   InChI=1/C16H19N3O2S/c1-9-2-5-11-12(6-9)22-15-14(11)16(21)19(8-17-15)7-13(20)18-10-3-4-10/h8-10H,2-7H2,1H3,(H,18,20)/t9-/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)=37.8203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -4.27573  SlogP: 2.26704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043071  Sterimol/B1: 3.09464  Sterimol/B2: 3.11501  Sterimol/B3: 3.63082
  Sterimol/B4: 6.18281  Sterimol/L: 17.396 
 
 Surface and Volume Properties
  Accessible surface: 559.82  Positive charged surface: 376.896  Negative charged surface: 182.923  Volume: 296.125
  Hydrophobic surface: 384.755  Hydrophilic surface: 175.065
 
 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.