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


NCID-ZINC01579631

 MMsINC code: MMs02237419
Type: Ionized
Formula: C11H24N3O2S+
SMILES:   S(CCC(NC(=O)C([NH3+])CCCC)C(=O)N)C
InChI:   InChI=1/C11H23N3O2S/c1-3-4-5-8(12)11(16)14-9(10(13)15)6-7-17-2/h8-9H,3-7,12H2,1-2H3,(H2,13,15)(H,14,16)/p+1/t8-,9+/m1/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)=31.2303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.398 g/mol  logS: -2.46171  SlogP: -0.4897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10697  Sterimol/B1: 2.56627  Sterimol/B2: 4.28428  Sterimol/B3: 5.07817
  Sterimol/B4: 6.67132  Sterimol/L: 13.34 
 
 Surface and Volume Properties
  Accessible surface: 542.661  Positive charged surface: 380.277  Negative charged surface: 162.384  Volume: 268.5
  Hydrophobic surface: 293.654  Hydrophilic surface: 249.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02237418
NCID-ZINC01579631