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


ENAMINE-ZINC03381544

 MMsINC code: MMs01407274
Type: Neutral
Formula: C24H28N4O4S3
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)N1CCN(S(=O)(=O)c3ccc(cc3C)C)CC1)NC2
=O
InChI:   InChI=1/C24H28N4O4S3/c1-15-7-8-19(16(2)13-15)35(31,32)28-11-9-27(10-12-28)20(29)14-33-24-25-22(30)21-17-5-3-4-6-18(17)34-23(21)26-24/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,25,26,30)

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)=84.9253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.71 g/mol  logS: -6.85082  SlogP: 3.24088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453518  Sterimol/B1: 2.47051  Sterimol/B2: 2.50875  Sterimol/B3: 6.47159
  Sterimol/B4: 9.17892  Sterimol/L: 22.0063 
 
 Surface and Volume Properties
  Accessible surface: 786.178  Positive charged surface: 484.265  Negative charged surface: 301.913  Volume: 465.25
  Hydrophobic surface: 592.259  Hydrophilic surface: 193.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.