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


PUBCHEM-ZINC04506950

 MMsINC code: MMs03126615
Type: Neutral
Formula: C21H31N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C12CC3CC(C1)CC(C2)C3)CCC(C)C
InChI:   InChI=1/C21H31N3O2S/c1-14(2)3-5-24(13-18(25)23-20-22-4-6-27-20)19(26)21-10-15-7-16(11-21)9-17(8-15)12-21/h4,6,14-17H,3,5,7-13H2,1-2H3,(H,22,23,25)/t15-,16+,17-,21-

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)=131.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.564 g/mol  logS: -6.08221  SlogP: 4.1727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151719  Sterimol/B1: 2.83714  Sterimol/B2: 4.93195  Sterimol/B3: 5.89599
  Sterimol/B4: 8.05349  Sterimol/L: 14.2236 
 
 Surface and Volume Properties
  Accessible surface: 632.701  Positive charged surface: 453.372  Negative charged surface: 179.328  Volume: 377.75
  Hydrophobic surface: 519.385  Hydrophilic surface: 113.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.