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


IBS-ZINC04471932

 MMsINC code: MMs01886287
Type: Ionized
Formula: C20H22NO3S+
SMILES:   s1cccc1\C=C/1\Oc2c(ccc(O)c2C[NH+]2CC(CCC2)C)C\1=O
InChI:   InChI=1/C20H21NO3S/c1-13-4-2-8-21(11-13)12-16-17(22)7-6-15-19(23)18(24-20(15)16)10-14-5-3-9-25-14/h3,5-7,9-10,13,22H,2,4,8,11-12H2,1H3/p+1/b18-10-/t13-/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)=45.5204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -4.79619  SlogP: 3.1511  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144732  Sterimol/B1: 2.77472  Sterimol/B2: 3.3547  Sterimol/B3: 5.21155
  Sterimol/B4: 8.66216  Sterimol/L: 13.5543 
 
 Surface and Volume Properties
  Accessible surface: 579.068  Positive charged surface: 373.212  Negative charged surface: 205.857  Volume: 340.875
  Hydrophobic surface: 464.741  Hydrophilic surface: 114.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01886286
IBS-ZINC04471932