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


PUBCHEM-ZINC00609545

 MMsINC code: MMs02711973
Type: Neutral
Formula: C17H18N2O4S
SMILES:   S=C(Nc1ccc(OC)cc1OC)Nc1cc(ccc1)C(OC)=O
InChI:   InChI=1/C17H18N2O4S/c1-21-13-7-8-14(15(10-13)22-2)19-17(24)18-12-6-4-5-11(9-12)16(20)23-3/h4-10H,1-3H3,(H2,18,19,24)

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)=157.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.407 g/mol  logS: -4.95118  SlogP: 3.2993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241301  Sterimol/B1: 2.0691  Sterimol/B2: 2.73497  Sterimol/B3: 3.06708
  Sterimol/B4: 8.84865  Sterimol/L: 16.3882 
 
 Surface and Volume Properties
  Accessible surface: 610.071  Positive charged surface: 438.296  Negative charged surface: 171.775  Volume: 318.5
  Hydrophobic surface: 476.439  Hydrophilic surface: 133.632
 
 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: no related molecules available.