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


ASINEX-ZINC03865865

 MMsINC code: MMs00290805
Type: Ionized
Formula: C11H15NO3S
SMILES:   S1(=O)(=O)CC([NH2+]Cc2ccccc2)C([O-])C1
InChI:   InChI=1/C11H14NO3S/c13-11-8-16(14,15)7-10(11)12-6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/q-1/p+1/t10-,11-/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)=11.3744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.311 g/mol  logS: -1.22998  SlogP: -0.3875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710804  Sterimol/B1: 2.78313  Sterimol/B2: 3.75916  Sterimol/B3: 3.86679
  Sterimol/B4: 4.26633  Sterimol/L: 13.8124 
 
 Surface and Volume Properties
  Accessible surface: 449.062  Positive charged surface: 236.058  Negative charged surface: 213.004  Volume: 216.5
  Hydrophobic surface: 323.256  Hydrophilic surface: 125.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00290804
ASINEX-ZINC03865865