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


PUBCHEM-ZINC05138409

 MMsINC code: MMs03210404
Type: Ionized
Formula: C8H16NO2S-
SMILES:   [S-]CC([NH2+]C(CCC)C)C(=O)[O-]
InChI:   InChI=1/C8H17NO2S/c1-3-4-6(2)9-7(5-12)8(10)11/h6-7,9,12H,3-5H2,1-2H3,(H,10,11)/p-1/t6-,7+/m1/s1

Download   format file 
Drug Similarity  |  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)=8.73225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.287 g/mol  logS: -2.08305  SlogP: -1.5962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165901  Sterimol/B1: 3.32885  Sterimol/B2: 3.98079  Sterimol/B3: 4.29694
  Sterimol/B4: 5.18889  Sterimol/L: 11.3564 
 
 Surface and Volume Properties
  Accessible surface: 397.423  Positive charged surface: 226.831  Negative charged surface: 170.592  Volume: 188.625
  Hydrophobic surface: 222.446  Hydrophilic surface: 174.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs03210403
PUBCHEM-ZINC05138409