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


SIAL-ZINC01320120

 MMsINC code: MMs03913775
Type: Neutral
Formula: C13H19NO5S
SMILES:   S(C1OC(CO)C(O)C(O)C1O)c1ccc(NC)cc1
InChI:   InChI=1/C13H19NO5S/c1-14-7-2-4-8(5-3-7)20-13-12(18)11(17)10(16)9(6-15)19-13/h2-5,9-18H,6H2,1H3/t9-,10-,11+,12-,13-/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)=120.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.363 g/mol  logS: -1.56479  SlogP: -0.3797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699358  Sterimol/B1: 2.89333  Sterimol/B2: 3.56824  Sterimol/B3: 3.8921
  Sterimol/B4: 6.48013  Sterimol/L: 14.1158 
 
 Surface and Volume Properties
  Accessible surface: 495.254  Positive charged surface: 363.156  Negative charged surface: 132.098  Volume: 267.375
  Hydrophobic surface: 292.211  Hydrophilic surface: 203.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.