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


PUBCHEM-ZINC06228359

 MMsINC code: MMs03623369
Type: Ionized
Formula: C12H24N3O3S+
SMILES:   S(CCC(NC(=O)N1CC[NH+](CC1)C)C(OC)=O)C
InChI:   InChI=1/C12H23N3O3S/c1-14-5-7-15(8-6-14)12(17)13-10(4-9-19-3)11(16)18-2/h10H,4-9H2,1-3H3,(H,13,17)/p+1/t10-/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)=31.9095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.408 g/mol  logS: -1.1225  SlogP: -1.179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725867  Sterimol/B1: 2.89512  Sterimol/B2: 3.93221  Sterimol/B3: 5.92825
  Sterimol/B4: 6.20485  Sterimol/L: 14.6777 
 
 Surface and Volume Properties
  Accessible surface: 557.031  Positive charged surface: 445.213  Negative charged surface: 111.818  Volume: 284.25
  Hydrophobic surface: 407.433  Hydrophilic surface: 149.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03623368
PUBCHEM-ZINC06228359