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


FDA-ZINC06165906

 MMsINC code: MMs01727532
Type: Ionized
Formula: C23H30N3O2S2+
SMILES:   S1c2c(cc(S(=O)(=O)N(C)C)cc2)\C(\c2c1cccc2)=C\CC[NH+]1CCN(CC1
)C
InChI:   InChI=1/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/p+1/b19-8+

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)=97.9989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.644 g/mol  logS: -3.96151  SlogP: 1.87089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693782  Sterimol/B1: 3.89471  Sterimol/B2: 4.35201  Sterimol/B3: 4.73243
  Sterimol/B4: 9.52506  Sterimol/L: 18.3539 
 
 Surface and Volume Properties
  Accessible surface: 721.522  Positive charged surface: 520.659  Negative charged surface: 200.863  Volume: 430.875
  Hydrophobic surface: 589.6  Hydrophilic surface: 131.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01727531
FDA-ZINC06165906