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


CHEMBRIDGE-ZINC00951370

 MMsINC code: MMs00647742
Type: Neutral
Formula: C20H20N2O2S2
SMILES:   s1c2CCCCc2c2c1ncnc2SC(C(OCc1ccccc1)=O)C
InChI:   InChI=1/C20H20N2O2S2/c1-13(20(23)24-11-14-7-3-2-4-8-14)25-18-17-15-9-5-6-10-16(15)26-19(17)22-12-21-18/h2-4,7-8,12-13H,5-6,9-11H2,1H3/t13-/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)=76.5029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.524 g/mol  logS: -7.47742  SlogP: 5.06044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047471  Sterimol/B1: 2.42808  Sterimol/B2: 4.36982  Sterimol/B3: 5.6038
  Sterimol/B4: 6.32922  Sterimol/L: 19.1116 
 
 Surface and Volume Properties
  Accessible surface: 649.256  Positive charged surface: 402.782  Negative charged surface: 240.51  Volume: 356.625
  Hydrophobic surface: 516.517  Hydrophilic surface: 132.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.