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


ENAMINE-ZINC02626744

 MMsINC code: MMs01259323
Type: Neutral
Formula: C20H23N3O3S2
SMILES:   s1c2cc(NC(=O)c3cc(S(=O)(=O)N(CC)CC)c(cc3)C)ccc2nc1C
InChI:   InChI=1/C20H23N3O3S2/c1-5-23(6-2)28(25,26)19-11-15(8-7-13(19)3)20(24)22-16-9-10-17-18(12-16)27-14(4)21-17/h7-12H,5-6H2,1-4H3,(H,22,24)

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)=74.6891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -4.76072  SlogP: 4.19594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610113  Sterimol/B1: 2.49584  Sterimol/B2: 3.44933  Sterimol/B3: 6.16572
  Sterimol/B4: 7.80469  Sterimol/L: 17.6694 
 
 Surface and Volume Properties
  Accessible surface: 669.504  Positive charged surface: 383.161  Negative charged surface: 286.343  Volume: 380.125
  Hydrophobic surface: 531.944  Hydrophilic surface: 137.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.