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


PUBCHEM-ZINC05467449

 MMsINC code: MMs03278142
Type: Neutral
Formula: C21H34N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C(CCCC)CC)C(C)(C)C
InChI:   InChI=1/C21H34N2O2S/c1-6-8-9-13(7-2)19(25)23-20-17(18(22)24)15-11-10-14(21(3,4)5)12-16(15)26-20/h13-14H,6-12H2,1-5H3,(H2,22,24)(H,23,25)/t13-,14+/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)=81.7313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.581 g/mol  logS: -7.42557  SlogP: 5.15284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505788  Sterimol/B1: 2.28459  Sterimol/B2: 3.06812  Sterimol/B3: 4.95243
  Sterimol/B4: 10.2161  Sterimol/L: 17.5147 
 
 Surface and Volume Properties
  Accessible surface: 682.233  Positive charged surface: 479.112  Negative charged surface: 203.122  Volume: 386.625
  Hydrophobic surface: 478.411  Hydrophilic surface: 203.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.