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


PUBCHEM-ZINC04710723

 MMsINC code: MMs03161898
Type: Neutral
Formula: C20H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C12CC3CC(C1)CC(C2)C3)CC1CC1
InChI:   InChI=1/C20H27N3O2S/c24-17(22-19-21-3-4-26-19)12-23(11-13-1-2-13)18(25)20-8-14-5-15(9-20)7-16(6-14)10-20/h3-4,13-16H,1-2,5-12H2,(H,21,22,24)/t14-,15+,16-,20-

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)=136.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -5.1515  SlogP: 3.5366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192994  Sterimol/B1: 2.78888  Sterimol/B2: 3.24487  Sterimol/B3: 4.95714
  Sterimol/B4: 11.0837  Sterimol/L: 13.4205 
 
 Surface and Volume Properties
  Accessible surface: 599.797  Positive charged surface: 419.68  Negative charged surface: 180.117  Volume: 355.125
  Hydrophobic surface: 497.663  Hydrophilic surface: 102.134
 
 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.