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


ASINEX-ZINC04904777

 MMsINC code: MMs00400610
Type: Ionized
Formula: C17H23N3O3S
SMILES:   S(=O)(=O)([O-])C(CCC)CC[n+]1c2cc(ccc2n(CC)c1C)C#N
InChI:   InChI=1/C17H23N3O3S/c1-4-6-15(24(21,22)23)9-10-20-13(3)19(5-2)16-8-7-14(12-18)11-17(16)20/h7-8,11,15H,4-6,9-10H2,1-3H3/t15-/m0/s1

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)=20.5028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.455 g/mol  logS: -3.57668  SlogP: 2.7656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835363  Sterimol/B1: 2.19785  Sterimol/B2: 5.40307  Sterimol/B3: 5.77935
  Sterimol/B4: 7.11105  Sterimol/L: 15.6677 
 
 Surface and Volume Properties
  Accessible surface: 599.409  Positive charged surface: 366.925  Negative charged surface: 232.484  Volume: 334.25
  Hydrophobic surface: 365.741  Hydrophilic surface: 233.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 2
  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:  
   
Parent related molecule:


MMs00400609
ASINEX-ZINC04904777