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


ENAMINE-ZINC00114407

 MMsINC code: MMs01224335
Type: Neutral
Formula: C18H16N2O3S
SMILES:   s1c2CCCCc2c2c1ncnc2Oc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C18H16N2O3S/c1-22-18(21)11-6-8-12(9-7-11)23-16-15-13-4-2-3-5-14(13)24-17(15)20-10-19-16/h6-10H,2-5H2,1H3

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)=72.0846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -6.11718  SlogP: 4.14894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454101  Sterimol/B1: 2.98952  Sterimol/B2: 3.77508  Sterimol/B3: 4.15727
  Sterimol/B4: 6.55127  Sterimol/L: 17.4646 
 
 Surface and Volume Properties
  Accessible surface: 577.146  Positive charged surface: 396.246  Negative charged surface: 175.491  Volume: 310.25
  Hydrophobic surface: 468.713  Hydrophilic surface: 108.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.