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


PUBCHEM-ZINC06024650

 MMsINC code: MMs03499615
Type: Ionized
Formula: C18H13N2O3S-
SMILES:   S1C=C(n2cc(nc12)C(=O)[O-])c1c2c(ccc1OCC)cccc2
InChI:   InChI=1/C18H14N2O3S/c1-2-23-15-8-7-11-5-3-4-6-12(11)16(15)14-10-24-18-19-13(17(21)22)9-20(14)18/h3-10H,2H2,1H3,(H,21,22)/p-1

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)=102.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -5.80364  SlogP: 2.56819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212148  Sterimol/B1: 2.38327  Sterimol/B2: 4.89944  Sterimol/B3: 5.04686
  Sterimol/B4: 9.3355  Sterimol/L: 12.7934 
 
 Surface and Volume Properties
  Accessible surface: 551.818  Positive charged surface: 267.239  Negative charged surface: 277.652  Volume: 301.125
  Hydrophobic surface: 399.553  Hydrophilic surface: 152.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs03499614
PUBCHEM-ZINC06024650