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


ENAMINE-ZINC02655784

 MMsINC code: MMs01278793
Type: Neutral
Formula: C18H22N2O5S2
SMILES:   S(=O)(=O)(N(CC(=O)NC1CCS(=O)(=O)C1)CC)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H22N2O5S2/c1-2-20(12-18(21)19-16-9-10-26(22,23)13-16)27(24,25)17-8-7-14-5-3-4-6-15(14)11-17/h3-8,11,16H,2,9-10,12-13H2,1H3,(H,19,21)/t16-/m1/s1

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)=57.7736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.515 g/mol  logS: -4.13788  SlogP: 1.1537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536973  Sterimol/B1: 2.43881  Sterimol/B2: 2.5451  Sterimol/B3: 5.28346
  Sterimol/B4: 7.30432  Sterimol/L: 18.6995 
 
 Surface and Volume Properties
  Accessible surface: 637.24  Positive charged surface: 342.367  Negative charged surface: 285.365  Volume: 357.375
  Hydrophobic surface: 451.508  Hydrophilic surface: 185.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.