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


MAYBRIDGE-ZINC00146595

 MMsINC code: MMs02140735
Type: Neutral
Formula: C13H15NO3S
SMILES:   S(CC(=O)NC1Cc2c(C1)cccc2)CC(O)=O
InChI:   InChI=1/C13H15NO3S/c15-12(7-18-8-13(16)17)14-11-5-9-3-1-2-4-10(9)6-11/h1-4,11H,5-8H2,(H,14,15)(H,16,17)

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)=62.3879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.333 g/mol  logS: -2.76407  SlogP: 1.08774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242533  Sterimol/B1: 2.84496  Sterimol/B2: 3.09734  Sterimol/B3: 3.41602
  Sterimol/B4: 4.36235  Sterimol/L: 18.2931 
 
 Surface and Volume Properties
  Accessible surface: 512.131  Positive charged surface: 312.78  Negative charged surface: 199.351  Volume: 246.5
  Hydrophobic surface: 338.663  Hydrophilic surface: 173.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02140736
MAYBRIDGE-ZINC00146595