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


CHEMBRIDGE-ZINC00177201

 MMsINC code: MMs00593161
Type: Neutral
Formula: C11H13N3O3S
SMILES:   S(Cc1oc(cc1)C(OCC)=O)c1[nH]nc(n1)C
InChI:   InChI=1/C11H13N3O3S/c1-3-16-10(15)9-5-4-8(17-9)6-18-11-12-7(2)13-14-11/h4-5H,3,6H2,1-2H3,(H,12,13,14)

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)=34.9137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.309 g/mol  logS: -3.98014  SlogP: 2.44152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510308  Sterimol/B1: 1.969  Sterimol/B2: 3.48308  Sterimol/B3: 4.26089
  Sterimol/B4: 7.30239  Sterimol/L: 16.4499 
 
 Surface and Volume Properties
  Accessible surface: 523.051  Positive charged surface: 323.873  Negative charged surface: 199.178  Volume: 237.5
  Hydrophobic surface: 312.89  Hydrophilic surface: 210.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.