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


NCID-ZINC01561189

 MMsINC code: MMs02223409
Type: Neutral
Formula: C4H11N3O4S
SMILES:   S(=O)(=O)(NN)CCC(N)C(O)=O
InChI:   InChI=1/C4H11N3O4S/c5-3(4(8)9)1-2-12(10,11)7-6/h3,7H,1-2,5-6H2,(H,8,9)/t3-/m0/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)=45.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.215 g/mol  logS: 0.34347  SlogP: -2.4185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083134  Sterimol/B1: 3.2309  Sterimol/B2: 3.38245  Sterimol/B3: 3.69473
  Sterimol/B4: 4.23663  Sterimol/L: 11.7183 
 
 Surface and Volume Properties
  Accessible surface: 370.79  Positive charged surface: 227.542  Negative charged surface: 143.248  Volume: 153.625
  Hydrophobic surface: 66.7309  Hydrophilic surface: 304.0591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.