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


ENAMINE-ZINC06110241

 MMsINC code: MMs01656321
Type: Neutral
Formula: C17H20N4O3S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)NC(=O)NCC=C)C2=O)C
InChI:   InChI=1/C17H20N4O3S/c1-3-6-18-17(24)20-13(22)8-21-9-19-15-14(16(21)23)11-5-4-10(2)7-12(11)25-15/h3,9-10H,1,4-8H2,2H3,(H2,18,20,22,24)/t10-/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)=17.0803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.438 g/mol  logS: -4.44811  SlogP: 2.00024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360333  Sterimol/B1: 2.64218  Sterimol/B2: 3.34127  Sterimol/B3: 3.77918
  Sterimol/B4: 7.17628  Sterimol/L: 19.8883 
 
 Surface and Volume Properties
  Accessible surface: 623.247  Positive charged surface: 406.431  Negative charged surface: 216.816  Volume: 328.5
  Hydrophobic surface: 373.825  Hydrophilic surface: 249.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.