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


PUBCHEM-ZINC05510503

 MMsINC code: MMs03291851
Type: Neutral
Formula: C8H17N3O5S
SMILES:   S=C(NC)NNC1(OC(CO)C(O)C1O)CO
InChI:   InChI=1/C8H17N3O5S/c1-9-7(17)10-11-8(3-13)6(15)5(14)4(2-12)16-8/h4-6,11-15H,2-3H2,1H3,(H2,9,10,17)/t4-,5+,6-,8-/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)=93.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.306 g/mol  logS: 0.12603  SlogP: -3.6136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194276  Sterimol/B1: 2.38573  Sterimol/B2: 3.76082  Sterimol/B3: 4.15808
  Sterimol/B4: 5.5611  Sterimol/L: 12.967 
 
 Surface and Volume Properties
  Accessible surface: 475.72  Positive charged surface: 340.783  Negative charged surface: 134.936  Volume: 229.625
  Hydrophobic surface: 184.65  Hydrophilic surface: 291.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03291852
PUBCHEM-ZINC05510503