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


PUBCHEM-ZINC05117069

 MMsINC code: MMs03204684
Type: Neutral
Formula: C15H16N4O4S
SMILES:   S1CC(N=C1c1cccc(O)c1O)C(=O)N(O)CCc1[nH]cnc1
InChI:   InChI=1/C15H16N4O4S/c20-12-3-1-2-10(13(12)21)14-18-11(7-24-14)15(22)19(23)5-4-9-6-16-8-17-9/h1-3,6,8,11,20-21,23H,4-5,7H2,(H,16,17)/t11-/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)=105.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.383 g/mol  logS: -2.81981  SlogP: 1.14337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430499  Sterimol/B1: 2.3344  Sterimol/B2: 3.97613  Sterimol/B3: 4.85399
  Sterimol/B4: 5.5361  Sterimol/L: 17.7502 
 
 Surface and Volume Properties
  Accessible surface: 584.703  Positive charged surface: 404.64  Negative charged surface: 180.063  Volume: 302.25
  Hydrophobic surface: 347.311  Hydrophilic surface: 237.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs03204685
PUBCHEM-ZINC05117069