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


IBS-ZINC02265854

 MMsINC code: MMs01818924
Type: Neutral
Formula: C18H15N3O5S
SMILES:   S(\C(=C/c1oc(cc1)-c1cccc(C(O)=O)c1C)\C(O)=O)c1nc([nH]n1)C
InChI:   InChI=1/C18H15N3O5S/c1-9-12(4-3-5-13(9)16(22)23)14-7-6-11(26-14)8-15(17(24)25)27-18-19-10(2)20-21-18/h3-8H,1-2H3,(H,22,23)(H,24,25)(H,19,20,21)/b15-8-

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)=82.0301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.4 g/mol  logS: -6.52399  SlogP: 3.59754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184694  Sterimol/B1: 2.76554  Sterimol/B2: 5.07118  Sterimol/B3: 6.14265
  Sterimol/B4: 7.15647  Sterimol/L: 14.3329 
 
 Surface and Volume Properties
  Accessible surface: 626.289  Positive charged surface: 359.046  Negative charged surface: 267.243  Volume: 334.5
  Hydrophobic surface: 385.452  Hydrophilic surface: 240.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs01818925
IBS-ZINC02265854