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


ENAMINE-ZINC03332158

 MMsINC code: MMs01377432
Type: Neutral
Formula: C14H10N4O4S
SMILES:   S(=O)(=O)(Nc1cc2c(n[nH]c2)cc1)c1cc2NC(Oc2cc1)=O
InChI:   InChI=1/C14H10N4O4S/c19-14-16-12-6-10(2-4-13(12)22-14)23(20,21)18-9-1-3-11-8(5-9)7-15-17-11/h1-7,18H,(H,15,17)(H,16,19)

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)=67.6696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.324 g/mol  logS: -4.10692  SlogP: 2.288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221021  Sterimol/B1: 2.82773  Sterimol/B2: 4.57  Sterimol/B3: 5.47175
  Sterimol/B4: 6.8186  Sterimol/L: 12.0862 
 
 Surface and Volume Properties
  Accessible surface: 499.693  Positive charged surface: 256.755  Negative charged surface: 238.216  Volume: 264.875
  Hydrophobic surface: 212.552  Hydrophilic surface: 287.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.