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


ENAMINE-ZINC05419381

 MMsINC code: MMs01610898
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2cc(ccc2nc1)C(=O)N1CCN(S(=O)(=O)c2ccc(cc2C)C)CC1
InChI:   InChI=1/C20H21N3O3S2/c1-14-3-6-19(15(2)11-14)28(25,26)23-9-7-22(8-10-23)20(24)16-4-5-17-18(12-16)27-13-21-17/h3-6,11-13H,7-10H2,1-2H3

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)=118.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -4.60126  SlogP: 3.05984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984042  Sterimol/B1: 2.80229  Sterimol/B2: 3.06796  Sterimol/B3: 6.00227
  Sterimol/B4: 6.84491  Sterimol/L: 18.3691 
 
 Surface and Volume Properties
  Accessible surface: 630.65  Positive charged surface: 362.358  Negative charged surface: 268.292  Volume: 367.875
  Hydrophobic surface: 492.367  Hydrophilic surface: 138.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.