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


CHEMDIV-ZINC05028705

 MMsINC code: MMs00980151
Type: Neutral
Formula: C20H23N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(C(C)C)C(=O)NCc3ccccc3)ccc2nc1C
InChI:   InChI=1/C20H23N3O3S2/c1-13(2)19(20(24)21-12-15-7-5-4-6-8-15)23-28(25,26)16-9-10-17-18(11-16)27-14(3)22-17/h4-11,13,19,23H,12H2,1-3H3,(H,21,24)/t19-/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)=45.8436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -4.57148  SlogP: 3.49042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136811  Sterimol/B1: 3.49963  Sterimol/B2: 4.30472  Sterimol/B3: 5.60933
  Sterimol/B4: 8.97163  Sterimol/L: 15.2769 
 
 Surface and Volume Properties
  Accessible surface: 655.201  Positive charged surface: 356.034  Negative charged surface: 299.167  Volume: 380.875
  Hydrophobic surface: 506.821  Hydrophilic surface: 148.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.