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


ENAMINE-ZINC06602415

 MMsINC code: MMs01683588
Type: Neutral
Formula: C17H20N2O5S2
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(NC(=O)c1ccc(cc1)CS(=O)(=O)C)C
InChI:   InChI=1/C17H20N2O5S2/c1-12(14-7-9-16(10-8-14)26(18,23)24)19-17(20)15-5-3-13(4-6-15)11-25(2,21)22/h3-10,12H,11H2,1-2H3,(H,19,20)(H2,18,23,24)/t12-/m1/s1

Download   format file 
Drug Similarity  |  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)=45.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.488 g/mol  logS: -3.93746  SlogP: 1.7315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464509  Sterimol/B1: 2.20411  Sterimol/B2: 2.35784  Sterimol/B3: 4.61485
  Sterimol/B4: 8.11583  Sterimol/L: 19.499 
 
 Surface and Volume Properties
  Accessible surface: 640.351  Positive charged surface: 330.719  Negative charged surface: 309.632  Volume: 342.125
  Hydrophobic surface: 394.899  Hydrophilic surface: 245.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01683589
ENAMINE-ZINC06602415