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


ENAMINE-ZINC03329991

 MMsINC code: MMs01376035
Type: Neutral
Formula: C13H10N2O5S
SMILES:   S(C1CCOC1=O)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C13H10N2O5S/c16-12-10(3-4-17-12)21-13-15-14-11(20-13)7-1-2-8-9(5-7)19-6-18-8/h1-2,5,10H,3-4,6H2/t10-/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)=59.5251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.298 g/mol  logS: -5.68893  SlogP: 1.8729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185705  Sterimol/B1: 2.55889  Sterimol/B2: 2.95149  Sterimol/B3: 3.08144
  Sterimol/B4: 4.91906  Sterimol/L: 17.4762 
 
 Surface and Volume Properties
  Accessible surface: 497.702  Positive charged surface: 295.305  Negative charged surface: 202.397  Volume: 250
  Hydrophobic surface: 292.814  Hydrophilic surface: 204.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.