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


ENAMINE-ZINC03182771

 MMsINC code: MMs01298252
Type: Neutral
Formula: C22H23N3O3S2
SMILES:   s1cc(nc1NC(=O)C1N(S(=O)(=O)c2ccc(cc2)C)CCC1)-c1ccc(cc1)C
InChI:   InChI=1/C22H23N3O3S2/c1-15-5-9-17(10-6-15)19-14-29-22(23-19)24-21(26)20-4-3-13-25(20)30(27,28)18-11-7-16(2)8-12-18/h5-12,14,20H,3-4,13H2,1-2H3,(H,23,24,26)/t20-/m1/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)=87.4557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.576 g/mol  logS: -6.66164  SlogP: 4.21874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578527  Sterimol/B1: 3.1222  Sterimol/B2: 3.89852  Sterimol/B3: 5.27301
  Sterimol/B4: 6.7299  Sterimol/L: 21.5956 
 
 Surface and Volume Properties
  Accessible surface: 715.535  Positive charged surface: 402.541  Negative charged surface: 312.994  Volume: 401.625
  Hydrophobic surface: 621.094  Hydrophilic surface: 94.441
 
 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.