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


OTAVA-ZINC05237235

 MMsINC code: MMs02590737
Type: Neutral
Formula: C21H23N3O2S2
SMILES:   s1c2CCCCc2c2c1ncnc2SC(C(=O)Nc1ccccc1OCC)C
InChI:   InChI=1/C21H23N3O2S2/c1-3-26-16-10-6-5-9-15(16)24-19(25)13(2)27-20-18-14-8-4-7-11-17(14)28-21(18)23-12-22-20/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,24,25)/t13-/m0/s1

Download   format file 
Drug Similarity  |  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)=102.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -7.67537  SlogP: 5.08804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020836  Sterimol/B1: 2.85014  Sterimol/B2: 3.52889  Sterimol/B3: 3.97491
  Sterimol/B4: 8.15158  Sterimol/L: 18.8141 
 
 Surface and Volume Properties
  Accessible surface: 680.402  Positive charged surface: 452.923  Negative charged surface: 222.215  Volume: 381.75
  Hydrophobic surface: 529.577  Hydrophilic surface: 150.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.