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


PUBCHEM-ZINC01452053

 MMsINC code: MMs02807012
Type: Neutral
Formula: C17H16N2O3S2
SMILES:   s1c2c(nc1-c1cc(S(=O)(=O)N3CCOCC3)ccc1)cccc2
InChI:   InChI=1/C17H16N2O3S2/c20-24(21,19-8-10-22-11-9-19)14-5-3-4-13(12-14)17-18-15-6-1-2-7-16(15)23-17/h1-7,12H,8-11H2

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)=69.4304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -4.96069  SlogP: 2.9842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387223  Sterimol/B1: 2.55104  Sterimol/B2: 4.52198  Sterimol/B3: 4.64676
  Sterimol/B4: 6.11259  Sterimol/L: 17.2548 
 
 Surface and Volume Properties
  Accessible surface: 576.207  Positive charged surface: 334.809  Negative charged surface: 241.398  Volume: 312.25
  Hydrophobic surface: 483.221  Hydrophilic surface: 92.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.