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


NCID-ZINC05086085

 MMsINC code: MMs02439194
Type: Neutral
Formula: C8H17NO4S2
SMILES:   S1CCSC1C(N)C(O)C(O)C(O)CO
InChI:   InChI=1/C8H17NO4S2/c9-5(8-14-1-2-15-8)7(13)6(12)4(11)3-10/h4-8,10-13H,1-3,9H2/t4-,5-,6-,7+/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)=90.8113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.359 g/mol  logS: -0.48507  SlogP: -1.8052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762105  Sterimol/B1: 2.39399  Sterimol/B2: 3.17185  Sterimol/B3: 4.06675
  Sterimol/B4: 4.71328  Sterimol/L: 14.5261 
 
 Surface and Volume Properties
  Accessible surface: 439.685  Positive charged surface: 309.879  Negative charged surface: 129.805  Volume: 221.125
  Hydrophobic surface: 197.053  Hydrophilic surface: 242.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02439195
NCID-ZINC05086085