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


PUBCHEM-ZINC00355670

 MMsINC code: MMs02661725
Type: Neutral
Formula: C18H26N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C1CC1)C(CC)(C)C
InChI:   InChI=1/C18H26N2O2S/c1-4-18(2,3)11-7-8-12-13(9-11)23-17(14(12)15(19)21)20-16(22)10-5-6-10/h10-11H,4-9H2,1-3H3,(H2,19,21)(H,20,22)/t11-/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)=89.5061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.484 g/mol  logS: -5.77787  SlogP: 3.73654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519423  Sterimol/B1: 2.55037  Sterimol/B2: 2.78548  Sterimol/B3: 4.25253
  Sterimol/B4: 7.68587  Sterimol/L: 16.9344 
 
 Surface and Volume Properties
  Accessible surface: 588.075  Positive charged surface: 384.618  Negative charged surface: 203.457  Volume: 329.25
  Hydrophobic surface: 365.054  Hydrophilic surface: 223.021
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.