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


CHEMDIV-ZINC00070699

 MMsINC code: MMs00830552
Type: Neutral
Formula: C18H16N2O3S
SMILES:   s1cc(nc1Nc1cc(O)c(cc1)C(O)=O)-c1ccc(cc1)CC
InChI:   InChI=1/C18H16N2O3S/c1-2-11-3-5-12(6-4-11)15-10-24-18(20-15)19-13-7-8-14(17(22)23)16(21)9-13/h3-10,21H,2H2,1H3,(H,19,20)(H,22,23)

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)=87.9876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -5.46834  SlogP: 4.51987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179555  Sterimol/B1: 2.32342  Sterimol/B2: 3.61312  Sterimol/B3: 3.70155
  Sterimol/B4: 4.5371  Sterimol/L: 20.5203 
 
 Surface and Volume Properties
  Accessible surface: 586.998  Positive charged surface: 338.799  Negative charged surface: 248.199  Volume: 312.75
  Hydrophobic surface: 392.105  Hydrophilic surface: 194.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00830553
CHEMDIV-ZINC00070699