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


PUBCHEM-ZINC05487175

 MMsINC code: MMs03283463
Type: Neutral
Formula: C20H18N4O2S2
SMILES:   s1c2CC(CCc2c2-c3n(C=Nc12)c(SCc1ccc(cc1)C(O)=O)nn3)C
InChI:   InChI=1/C20H18N4O2S2/c1-11-2-7-14-15(8-11)28-18-16(14)17-22-23-20(24(17)10-21-18)27-9-12-3-5-13(6-4-12)19(25)26/h3-6,10-11H,2,7-9H2,1H3,(H,25,26)/t11-/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)=74.2298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -8.04925  SlogP: 4.90974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250882  Sterimol/B1: 2.91877  Sterimol/B2: 3.35596  Sterimol/B3: 3.91676
  Sterimol/B4: 6.15183  Sterimol/L: 22.1844 
 
 Surface and Volume Properties
  Accessible surface: 652.513  Positive charged surface: 387.509  Negative charged surface: 265.004  Volume: 364.375
  Hydrophobic surface: 422.863  Hydrophilic surface: 229.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03283464
PUBCHEM-ZINC05487175