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


PUBCHEM-ZINC06223581

 MMsINC code: MMs03618643
Type: Neutral
Formula: C18H29N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)CC(CC(C)(C)C)C)C1CC1)C
InChI:   InChI=1/C18H29N3O2S/c1-12(9-18(3,4)5)8-16(23)21(14-6-7-14)11-15(22)20-17-19-10-13(2)24-17/h10,12,14H,6-9,11H2,1-5H3,(H,19,20,22)/t12-/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)=101.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.515 g/mol  logS: -5.29114  SlogP: 3.84342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759054  Sterimol/B1: 2.42998  Sterimol/B2: 3.68325  Sterimol/B3: 3.95064
  Sterimol/B4: 9.00487  Sterimol/L: 18.5246 
 
 Surface and Volume Properties
  Accessible surface: 655.989  Positive charged surface: 434.56  Negative charged surface: 221.429  Volume: 354.5
  Hydrophobic surface: 469.625  Hydrophilic surface: 186.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.