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


PUBCHEM-ZINC06202353

 MMsINC code: MMs03609918
Type: Neutral
Formula: C20H18N4O4S
SMILES:   S=C1NC(C(C(=O)N\N=C/c2ccc(O)cc2)=C(N1)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C20H18N4O4S/c1-11-16(18(26)24-21-10-12-2-8-15(25)9-3-12)17(23-20(29)22-11)13-4-6-14(7-5-13)19(27)28/h2-10,17,25H,1H3,(H,24,26)(H,27,28)(H2,22,23,29)/b21-10-/t17-/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)=115.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.454 g/mol  logS: -5.11319  SlogP: 2.129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326395  Sterimol/B1: 2.4434  Sterimol/B2: 4.57714  Sterimol/B3: 5.33926
  Sterimol/B4: 10.8243  Sterimol/L: 14.1765 
 
 Surface and Volume Properties
  Accessible surface: 625.262  Positive charged surface: 328.69  Negative charged surface: 296.572  Volume: 363
  Hydrophobic surface: 299.079  Hydrophilic surface: 326.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03609919
PUBCHEM-ZINC06202353