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


KEYORGANICS-ZINC02585628

 MMsINC code: MMs02111160
Type: Neutral
Formula: C15H15NO4S
SMILES:   s1cccc1C(NC(OCc1ccccc1)=O)CC(O)=O
InChI:   InChI=1/C15H15NO4S/c17-14(18)9-12(13-7-4-8-21-13)16-15(19)20-10-11-5-2-1-3-6-11/h1-8,12H,9-10H2,(H,16,19)(H,17,18)/t12-/m0/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)=11.0716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -3.06016  SlogP: 3.5522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653451  Sterimol/B1: 2.99276  Sterimol/B2: 4.15753  Sterimol/B3: 5.32313
  Sterimol/B4: 6.38542  Sterimol/L: 15.0053 
 
 Surface and Volume Properties
  Accessible surface: 557.049  Positive charged surface: 296.861  Negative charged surface: 260.189  Volume: 278.5
  Hydrophobic surface: 416.155  Hydrophilic surface: 140.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs02111161
KEYORGANICS-ZINC02585628