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


CHEMDIV-ZINC00619657

 MMsINC code: MMs00855695
Type: Neutral
Formula: C15H11NO3S
SMILES:   s1c2c(nc1-c1cc(OCC(O)=O)ccc1)cccc2
InChI:   InChI=1/C15H11NO3S/c17-14(18)9-19-11-5-3-4-10(8-11)15-16-12-6-1-2-7-13(12)20-15/h1-8H,9H2,(H,17,18)

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)=61.6578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.323 g/mol  logS: -4.80187  SlogP: 3.4267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00271564  Sterimol/B1: 2.37418  Sterimol/B2: 2.37594  Sterimol/B3: 4.57826
  Sterimol/B4: 4.76011  Sterimol/L: 17.4293 
 
 Surface and Volume Properties
  Accessible surface: 513.054  Positive charged surface: 269.352  Negative charged surface: 243.702  Volume: 256
  Hydrophobic surface: 375.545  Hydrophilic surface: 137.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00855696
CHEMDIV-ZINC00619657