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


PUBCHEM-ZINC02081257

 MMsINC code: MMs02870697
Type: Neutral
Formula: C21H34N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CCCCCC)C(CC)(C)C
InChI:   InChI=1/C21H34N2O2S/c1-5-7-8-9-10-17(24)23-20-18(19(22)25)15-12-11-14(13-16(15)26-20)21(3,4)6-2/h14H,5-13H2,1-4H3,(H2,22,25)(H,23,24)/t14-/m1/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)=79.0394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.581 g/mol  logS: -7.73902  SlogP: 5.29694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252031  Sterimol/B1: 3.32648  Sterimol/B2: 3.35452  Sterimol/B3: 3.60559
  Sterimol/B4: 8.54283  Sterimol/L: 21.3917 
 
 Surface and Volume Properties
  Accessible surface: 689.743  Positive charged surface: 493.374  Negative charged surface: 196.369  Volume: 388.25
  Hydrophobic surface: 485.456  Hydrophilic surface: 204.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.