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


NCID-ZINC01579632

 MMsINC code: MMs02237421
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+/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)=31.2304 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: 0.107031  Sterimol/B1: 2.5671  Sterimol/B2: 4.28326  Sterimol/B3: 5.08579
  Sterimol/B4: 6.66398  Sterimol/L: 13.3424 
 
 Surface and Volume Properties
  Accessible surface: 542.851  Positive charged surface: 379.44  Negative charged surface: 163.411  Volume: 267.5
  Hydrophobic surface: 295.593  Hydrophilic surface: 247.258
 
 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:


MMs02237420
NCID-ZINC01579632