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


MAYBRIDGE-ZINC04336384

 MMsINC code: MMs02168648
Type: Neutral
Formula: C6H13N3O4S
SMILES:   S=C(NNC1OCC(O)C(O)C1O)N
InChI:   InChI=1/C6H13N3O4S/c7-6(14)9-8-5-4(12)3(11)2(10)1-13-5/h2-5,8,10-12H,1H2,(H3,7,9,14)/t2-,3-,4+,5+/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)=61.1138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.253 g/mol  logS: 0.1743  SlogP: -3.2368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117577  Sterimol/B1: 2.37538  Sterimol/B2: 3.37349  Sterimol/B3: 3.50323
  Sterimol/B4: 5.63289  Sterimol/L: 12.5025 
 
 Surface and Volume Properties
  Accessible surface: 407.169  Positive charged surface: 256.308  Negative charged surface: 150.861  Volume: 183.25
  Hydrophobic surface: 101.842  Hydrophilic surface: 305.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.