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


ENAMINE-ZINC03417701

 MMsINC code: MMs01429954
Type: Neutral
Formula: C24H30N4O4S2
SMILES:   s1c2cc(NC(=O)C(NC(=O)c3cc(S(=O)(=O)N(CC)CC)ccc3)C(C)C)ccc2nc
1C
InChI:   InChI=1/C24H30N4O4S2/c1-6-28(7-2)34(31,32)19-10-8-9-17(13-19)23(29)27-22(15(3)4)24(30)26-18-11-12-20-21(14-18)33-16(5)25-20/h8-15,22H,6-7H2,1-5H3,(H,26,30)(H,27,29)/t22-/m0/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)=95.6852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.66 g/mol  logS: -5.50357  SlogP: 4.02832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303977  Sterimol/B1: 3.51577  Sterimol/B2: 3.76529  Sterimol/B3: 4.83847
  Sterimol/B4: 6.84493  Sterimol/L: 24.3679 
 
 Surface and Volume Properties
  Accessible surface: 786.019  Positive charged surface: 458.312  Negative charged surface: 327.707  Volume: 461
  Hydrophobic surface: 583.455  Hydrophilic surface: 202.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.