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


CHEMDIV-ZINC05151322

 MMsINC code: MMs00993072
Type: Neutral
Formula: C18H19N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NCC(=O)NC(C)c3ccccc3)ccc2nc1C
InChI:   InChI=1/C18H19N3O3S2/c1-12(14-6-4-3-5-7-14)20-18(22)11-19-26(23,24)15-8-9-16-17(10-15)25-13(2)21-16/h3-10,12,19H,11H2,1-2H3,(H,20,22)/t12-/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)=45.0358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.5 g/mol  logS: -4.16794  SlogP: 2.85592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634151  Sterimol/B1: 2.40298  Sterimol/B2: 3.7522  Sterimol/B3: 4.92945
  Sterimol/B4: 9.25975  Sterimol/L: 18.3652 
 
 Surface and Volume Properties
  Accessible surface: 651.315  Positive charged surface: 345.124  Negative charged surface: 306.19  Volume: 346.625
  Hydrophobic surface: 485.841  Hydrophilic surface: 165.474
 
 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.