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


NCID-ZINC05461166

 MMsINC code: MMs02463893
Type: Neutral
Formula: C15H16N2O5S
SMILES:   S(C1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O)c1ccccc1
InChI:   InChI=1/C15H16N2O5S/c18-8-10-12(19)13(20)14(22-10)17-7-6-11(16-15(17)21)23-9-4-2-1-3-5-9/h1-7,10,12-14,18-20H,8H2/t10-,12+,13-,14+/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)=100.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.368 g/mol  logS: -2.9969  SlogP: 0.5655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690788  Sterimol/B1: 3.47983  Sterimol/B2: 3.55906  Sterimol/B3: 4.1186
  Sterimol/B4: 5.22753  Sterimol/L: 15.6128 
 
 Surface and Volume Properties
  Accessible surface: 546  Positive charged surface: 331.397  Negative charged surface: 214.603  Volume: 290.75
  Hydrophobic surface: 327.818  Hydrophilic surface: 218.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.