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


NCID-ZINC01658297

 MMsINC code: MMs02296218
Type: Neutral
Formula: C22H22N4O2S2
SMILES:   S(C(C(=O)Nc1oc(nn1)-c1ccccc1)c1ccccc1)C(=S)N1CCCCC1
InChI:   InChI=1/C22H22N4O2S2/c27-19(23-21-25-24-20(28-21)17-12-6-2-7-13-17)18(16-10-4-1-5-11-16)30-22(29)26-14-8-3-9-15-26/h1-2,4-7,10-13,18H,3,8-9,14-15H2,(H,23,25,27)/t18-/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)=129.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.576 g/mol  logS: -9.26411  SlogP: 5.0159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052325  Sterimol/B1: 3.27903  Sterimol/B2: 4.00049  Sterimol/B3: 4.84434
  Sterimol/B4: 7.85286  Sterimol/L: 20.8582 
 
 Surface and Volume Properties
  Accessible surface: 712.027  Positive charged surface: 421.612  Negative charged surface: 290.415  Volume: 401
  Hydrophobic surface: 550.608  Hydrophilic surface: 161.419
 
 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.