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


ENAMINE-ZINC03419573

 MMsINC code: MMs01431083
Type: Neutral
Formula: C24H28N4O3S2
SMILES:   s1cc(nc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)-c1ccc(cc1)CC
InChI:   InChI=1/C24H28N4O3S2/c1-4-17-7-9-18(10-8-17)21-16-32-24(25-21)26-23(29)20-15-19(33(30,31)27(2)3)11-12-22(20)28-13-5-6-14-28/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,25,26,29)

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)=149.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.645 g/mol  logS: -6.60391  SlogP: 4.47527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333491  Sterimol/B1: 2.65179  Sterimol/B2: 4.60991  Sterimol/B3: 6.46097
  Sterimol/B4: 6.98567  Sterimol/L: 19.8053 
 
 Surface and Volume Properties
  Accessible surface: 784.011  Positive charged surface: 518.639  Negative charged surface: 265.372  Volume: 448.5
  Hydrophobic surface: 641.592  Hydrophilic surface: 142.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.