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


NCID-ZINC05496580

 MMsINC code: MMs02467954
Type: Neutral
Formula: C14H17N3O5S
SMILES:   s1cccc1CNC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C14H17N3O5S/c18-7-9-11(19)12(20)13(22-9)17-4-3-10(16-14(17)21)15-6-8-2-1-5-23-8/h1-5,9,11-13,18-20H,6-7H2,(H,15,16,21)/t9-,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)=84.0335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.372 g/mol  logS: -1.54099  SlogP: -0.1091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565022  Sterimol/B1: 2.42351  Sterimol/B2: 4.24481  Sterimol/B3: 4.60766
  Sterimol/B4: 4.97935  Sterimol/L: 17.0082 
 
 Surface and Volume Properties
  Accessible surface: 560.006  Positive charged surface: 342.974  Negative charged surface: 217.032  Volume: 288.875
  Hydrophobic surface: 346.485  Hydrophilic surface: 213.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.