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


PUBCHEM-ZINC04931716

 MMsINC code: MMs03185197
Type: Neutral
Formula: C21H27N3O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CC1c1ccccc1)CCCOCC)C
InChI:   InChI=1/C21H27N3O3S/c1-3-27-11-7-10-24(13-19(25)23-21-22-15(2)14-28-21)20(26)18-12-17(18)16-8-5-4-6-9-16/h4-6,8-9,14,17-18H,3,7,10-13H2,1-2H3,(H,22,23,25)/t17-,18+/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)=74.6633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -3.92095  SlogP: 3.44892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626266  Sterimol/B1: 2.25189  Sterimol/B2: 3.35961  Sterimol/B3: 4.0693
  Sterimol/B4: 11.2335  Sterimol/L: 19.6609 
 
 Surface and Volume Properties
  Accessible surface: 742.504  Positive charged surface: 476.998  Negative charged surface: 265.507  Volume: 392.875
  Hydrophobic surface: 603.366  Hydrophilic surface: 139.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.