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


PUBCHEM-ZINC06364561

 MMsINC code: MMs03688655
Type: Ionized
Formula: C18H33N4OS+
SMILES:   s1cc(nc1C(N)CC(C)C)C(=O)NC1CC([NH2+]C(C1)(C)C)(C)C
InChI:   InChI=1/C18H32N4OS/c1-11(2)7-13(19)16-21-14(10-24-16)15(23)20-12-8-17(3,4)22-18(5,6)9-12/h10-13,22H,7-9,19H2,1-6H3,(H,20,23)/p+1/t13-/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)=44.1535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.555 g/mol  logS: -3.21349  SlogP: 2.2973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104178  Sterimol/B1: 3.29637  Sterimol/B2: 4.31008  Sterimol/B3: 5.91145
  Sterimol/B4: 6.3774  Sterimol/L: 17.1303 
 
 Surface and Volume Properties
  Accessible surface: 652.975  Positive charged surface: 448.139  Negative charged surface: 204.836  Volume: 367.375
  Hydrophobic surface: 447.614  Hydrophilic surface: 205.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03688654
PUBCHEM-ZINC06364561