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


PUBCHEM-ZINC01997283

 MMsINC code: MMs02840001
Type: Ionized
Formula: C7H15N2O2S+
SMILES:   S(C(=O)C)CCNC(=O)C([NH3+])C
InChI:   InChI=1/C7H14N2O2S/c1-5(8)7(11)9-3-4-12-6(2)10/h5H,3-4,8H2,1-2H3,(H,9,11)/p+1/t5-/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)=17.3204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.275 g/mol  logS: -1.14384  SlogP: -0.9873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347824  Sterimol/B1: 2.15056  Sterimol/B2: 2.55337  Sterimol/B3: 3.38259
  Sterimol/B4: 4.90513  Sterimol/L: 14.6012 
 
 Surface and Volume Properties
  Accessible surface: 425.069  Positive charged surface: 292.219  Negative charged surface: 132.85  Volume: 186.75
  Hydrophobic surface: 222.319  Hydrophilic surface: 202.75
 
 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:


MMs02840000
PUBCHEM-ZINC01997283