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


MAYBRIDGE-ZINC00131524

 MMsINC code: MMs02137418
Type: Neutral
Formula: C15H18N2O4S
SMILES:   S(=O)(=O)(NCCc1ncccc1)c1cc(OC)ccc1OC
InChI:   InChI=1/C15H18N2O4S/c1-20-13-6-7-14(21-2)15(11-13)22(18,19)17-10-8-12-5-3-4-9-16-12/h3-7,9,11,17H,8,10H2,1-2H3

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)=52.9659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.385 g/mol  logS: -2.04777  SlogP: 1.61977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690222  Sterimol/B1: 2.28397  Sterimol/B2: 3.58836  Sterimol/B3: 5.07352
  Sterimol/B4: 6.12636  Sterimol/L: 16.7564 
 
 Surface and Volume Properties
  Accessible surface: 541.7  Positive charged surface: 357.767  Negative charged surface: 183.933  Volume: 291.375
  Hydrophobic surface: 441.094  Hydrophilic surface: 100.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.