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


PUBCHEM-ZINC06396562

 MMsINC code: MMs03706047
Type: Neutral
Formula: C15H23N3O2S
SMILES:   s1c(cnc1NC(=O)CN(CC1CC1)C(=O)CCCC)C
InChI:   InChI=1/C15H23N3O2S/c1-3-4-5-14(20)18(9-12-6-7-12)10-13(19)17-15-16-8-11(2)21-15/h8,12H,3-7,9-10H2,1-2H3,(H,16,17,19)

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)=48.3783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.434 g/mol  logS: -3.30659  SlogP: 2.81882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063078  Sterimol/B1: 2.30382  Sterimol/B2: 3.54984  Sterimol/B3: 3.74507
  Sterimol/B4: 9.84695  Sterimol/L: 17.1901 
 
 Surface and Volume Properties
  Accessible surface: 603.505  Positive charged surface: 418.123  Negative charged surface: 185.382  Volume: 307.25
  Hydrophobic surface: 452.926  Hydrophilic surface: 150.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.