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


ENAMINE-ZINC03329590

 MMsINC code: MMs01375775
Type: Neutral
Formula: C18H16N2O4S
SMILES:   S(CCOc1cc(ccc1)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C18H16N2O4S/c1-12-3-2-4-14(9-12)21-7-8-25-18-20-19-17(24-18)13-5-6-15-16(10-13)23-11-22-15/h2-6,9-10H,7-8,11H2,1H3

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)=77.3166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.402 g/mol  logS: -7.24879  SlogP: 3.94482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00435176  Sterimol/B1: 2.37939  Sterimol/B2: 2.51714  Sterimol/B3: 2.80447
  Sterimol/B4: 5.93402  Sterimol/L: 22.3213 
 
 Surface and Volume Properties
  Accessible surface: 634.37  Positive charged surface: 369.916  Negative charged surface: 264.454  Volume: 322.25
  Hydrophobic surface: 466.119  Hydrophilic surface: 168.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.