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


ASINEX-ZINC02178127

 MMsINC code: MMs00264488
Type: Ionized
Formula: C17H22NO2S+
SMILES:   s1cccc1C[NH2+]Cc1cc(OCC)c(OCC=C)cc1
InChI:   InChI=1/C17H21NO2S/c1-3-9-20-16-8-7-14(11-17(16)19-4-2)12-18-13-15-6-5-10-21-15/h3,5-8,10-11,18H,1,4,9,12-13H2,2H3/p+1

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)=43.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.434 g/mol  logS: -3.59976  SlogP: 3.508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835136  Sterimol/B1: 2.51228  Sterimol/B2: 4.01933  Sterimol/B3: 4.16918
  Sterimol/B4: 8.27864  Sterimol/L: 17.9322 
 
 Surface and Volume Properties
  Accessible surface: 626.016  Positive charged surface: 402.093  Negative charged surface: 223.923  Volume: 316.375
  Hydrophobic surface: 505.129  Hydrophilic surface: 120.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00264487
ASINEX-ZINC02178127