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


ASINEX-ZINC03865994

 MMsINC code: MMs00290824
Type: Ionized
Formula: C4H10NO3S+
SMILES:   S1(=O)(=O)CC([NH3+])C(O)C1
InChI:   InChI=1/C4H9NO3S/c5-3-1-9(7,8)2-4(3)6/h3-4,6H,1-2,5H2/p+1/t3-,4+/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)=9.51244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.194 g/mol  logS: 0.68502  SlogP: -2.6138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310842  Sterimol/B1: 2.51718  Sterimol/B2: 2.89438  Sterimol/B3: 3.40664
  Sterimol/B4: 4.97229  Sterimol/L: 8.25517 
 
 Surface and Volume Properties
  Accessible surface: 297.806  Positive charged surface: 197.473  Negative charged surface: 100.333  Volume: 121.375
  Hydrophobic surface: 117.769  Hydrophilic surface: 180.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00290823
ASINEX-ZINC03865994