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


PUBCHEM-ZINC03873033

 MMsINC code: MMs03081673
Type: Ionized
Formula: C9H19N2O3S-
SMILES:   S(=O)(=[NH])(CCC(N)(C(=O)[O-])C)CCCC
InChI:   InChI=1/C9H20N2O3S/c1-3-4-6-15(11,14)7-5-9(2,10)8(12)13/h11H,3-7,10H2,1-2H3,(H,12,13)/p-1/t9-,15+/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)=27.8481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.328 g/mol  logS: -1.35195  SlogP: -0.8738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761327  Sterimol/B1: 3.16135  Sterimol/B2: 3.42589  Sterimol/B3: 3.67746
  Sterimol/B4: 4.0321  Sterimol/L: 14.9149 
 
 Surface and Volume Properties
  Accessible surface: 463.445  Positive charged surface: 289.444  Negative charged surface: 174.001  Volume: 221.625
  Hydrophobic surface: 235.05  Hydrophilic surface: 228.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs03081672
PUBCHEM-ZINC03873033