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


PUBCHEM-ZINC05907237

 MMsINC code: MMs03439103
Type: Neutral
Formula: C18H28N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CC(C)C)C(C)(C)C
InChI:   InChI=1/C18H28N2O2S/c1-10(2)8-14(21)20-17-15(16(19)22)12-7-6-11(18(3,4)5)9-13(12)23-17/h10-11H,6-9H2,1-5H3,(H2,19,22)(H,20,21)/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)=80.1387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.5 g/mol  logS: -6.19336  SlogP: 3.98254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043362  Sterimol/B1: 2.4066  Sterimol/B2: 2.69854  Sterimol/B3: 4.2444
  Sterimol/B4: 8.22975  Sterimol/L: 17.6857 
 
 Surface and Volume Properties
  Accessible surface: 607.53  Positive charged surface: 414.08  Negative charged surface: 193.45  Volume: 336.875
  Hydrophobic surface: 390.566  Hydrophilic surface: 216.964
 
 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.