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


CHEMDIV-ZINC05560009

 MMsINC code: MMs00996704
Type: Neutral
Formula: C17H20N2O4S2
SMILES:   s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C17H20N2O4S2/c1-23-15-6-4-14(5-7-15)18-17(20)13-8-10-19(11-9-13)25(21,22)16-3-2-12-24-16/h2-7,12-13H,8-11H2,1H3,(H,18,20)

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)=66.8022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.489 g/mol  logS: -3.61912  SlogP: 2.7961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365297  Sterimol/B1: 3.32186  Sterimol/B2: 3.35782  Sterimol/B3: 4.18826
  Sterimol/B4: 4.53248  Sterimol/L: 21.0072 
 
 Surface and Volume Properties
  Accessible surface: 613.618  Positive charged surface: 368.424  Negative charged surface: 245.194  Volume: 335.5
  Hydrophobic surface: 514.406  Hydrophilic surface: 99.212
 
 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.