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


ENAMINE-ZINC05674521

 MMsINC code: MMs01631724
Type: Neutral
Formula: C15H18N2O3S2
SMILES:   s1cccc1CN(C(=O)c1cc(S(=O)(=O)N(C)C)ccc1)C
InChI:   InChI=1/C15H18N2O3S2/c1-16(2)22(19,20)14-8-4-6-12(10-14)15(18)17(3)11-13-7-5-9-21-13/h4-10H,11H2,1-3H3

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)=61.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.452 g/mol  logS: -2.91315  SlogP: 2.537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111957  Sterimol/B1: 3.06325  Sterimol/B2: 3.63789  Sterimol/B3: 4.04496
  Sterimol/B4: 7.7489  Sterimol/L: 13.9206 
 
 Surface and Volume Properties
  Accessible surface: 557.091  Positive charged surface: 340.72  Negative charged surface: 216.371  Volume: 303.625
  Hydrophobic surface: 463.794  Hydrophilic surface: 93.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.