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


OTAVA-ZINC01935864

 MMsINC code: MMs02570070
Type: Neutral
Formula: C20H22N2O2S2
SMILES:   s1cc(c2c1ncnc2SCC(OCCCC)=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C20H22N2O2S2/c1-4-5-8-24-17(23)11-26-20-18-16(10-25-19(18)21-12-22-20)15-7-6-13(2)14(3)9-15/h6-7,9-10,12H,4-5,8,11H2,1-3H3

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)=99.9043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.54 g/mol  logS: -8.71192  SlogP: 5.41054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0378058  Sterimol/B1: 3.48551  Sterimol/B2: 3.70467  Sterimol/B3: 5.75315
  Sterimol/B4: 7.72743  Sterimol/L: 17.8511 
 
 Surface and Volume Properties
  Accessible surface: 666.309  Positive charged surface: 429.974  Negative charged surface: 231.489  Volume: 363.75
  Hydrophobic surface: 532.1  Hydrophilic surface: 134.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.