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


IFLAB-ZINC04505313

 MMsINC code: MMs02056636
Type: Neutral
Formula: C12H17NO5S2
SMILES:   S(=O)(=O)(N(C)C1CCS(=O)(=O)C1)c1ccc(OC)cc1
InChI:   InChI=1/C12H17NO5S2/c1-13(10-7-8-19(14,15)9-10)20(16,17)12-5-3-11(18-2)4-6-12/h3-6,10H,7-9H2,1-2H3/t10-/m0/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)=44.4596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.402 g/mol  logS: -1.8106  SlogP: 0.5028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115655  Sterimol/B1: 2.30315  Sterimol/B2: 2.70515  Sterimol/B3: 5.3862
  Sterimol/B4: 6.33751  Sterimol/L: 15.4083 
 
 Surface and Volume Properties
  Accessible surface: 502.194  Positive charged surface: 294.547  Negative charged surface: 207.647  Volume: 266.875
  Hydrophobic surface: 360.892  Hydrophilic surface: 141.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.