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


IFLAB-ZINC04036048

 MMsINC code: MMs02009170
Type: Neutral
Formula: C18H21N3O3S2
SMILES:   s1cccc1C1N(N=C(C1)c1ccc(NS(=O)(=O)C)cc1)C(=O)C(C)C
InChI:   InChI=1/C18H21N3O3S2/c1-12(2)18(22)21-16(17-5-4-10-25-17)11-15(19-21)13-6-8-14(9-7-13)20-26(3,23)24/h4-10,12,16,20H,11H2,1-3H3/t16-/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)=68.6941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.516 g/mol  logS: -3.81727  SlogP: 3.5488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947436  Sterimol/B1: 2.53376  Sterimol/B2: 3.74565  Sterimol/B3: 4.43759
  Sterimol/B4: 9.08201  Sterimol/L: 16.1159 
 
 Surface and Volume Properties
  Accessible surface: 629.122  Positive charged surface: 355.987  Negative charged surface: 273.135  Volume: 352.875
  Hydrophobic surface: 470.241  Hydrophilic surface: 158.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.