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


ASINEX-ZINC05018019

 MMsINC code: MMs00437037
Type: Neutral
Formula: C15H17N3O2S
SMILES:   S(CC(=O)NCC=C)C1=Nc2c(cccc2)C(=O)N1CC
InChI:   InChI=1/C15H17N3O2S/c1-3-9-16-13(19)10-21-15-17-12-8-6-5-7-11(12)14(20)18(15)4-2/h3,5-8H,1,4,9-10H2,2H3,(H,16,19)

Download   format file 
Drug Similarity  |  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)=25.5537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -4.12931  SlogP: 2.1852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250275  Sterimol/B1: 2.09871  Sterimol/B2: 2.56514  Sterimol/B3: 3.58949
  Sterimol/B4: 9.53305  Sterimol/L: 16.5761 
 
 Surface and Volume Properties
  Accessible surface: 558.942  Positive charged surface: 342.966  Negative charged surface: 215.976  Volume: 286.25
  Hydrophobic surface: 367.669  Hydrophilic surface: 191.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.