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


OTAVA-ZINC01935719

 MMsINC code: MMs02569967
Type: Neutral
Formula: C18H18N2O2S2
SMILES:   s1cc(c2c1ncnc2SCC(OC(CC)C)=O)-c1ccccc1
InChI:   InChI=1/C18H18N2O2S2/c1-3-12(2)22-15(21)10-24-18-16-14(13-7-5-4-6-8-13)9-23-17(16)19-11-20-18/h4-9,11-12H,3,10H2,1-2H3/t12-/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)=90.3907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -7.57607  SlogP: 4.7921  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0783906  Sterimol/B1: 2.05369  Sterimol/B2: 5.57083  Sterimol/B3: 5.92136
  Sterimol/B4: 6.54165  Sterimol/L: 15.7558 
 
 Surface and Volume Properties
  Accessible surface: 598.581  Positive charged surface: 367.183  Negative charged surface: 226.372  Volume: 329.25
  Hydrophobic surface: 458.249  Hydrophilic surface: 140.332
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.