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


KEYORGANICS-ZINC04014544

 MMsINC code: MMs02116216
Type: Neutral
Formula: C21H25N3O3S
SMILES:   S(Cc1ccccc1)C1=Nc2c(cc(OC)c(OC)c2)C(=N)N1CCCOC
InChI:   InChI=1/C21H25N3O3S/c1-25-11-7-10-24-20(22)16-12-18(26-2)19(27-3)13-17(16)23-21(24)28-14-15-8-5-4-6-9-15/h4-6,8-9,12-13,22H,7,10-11,14H2,1-3H3/b22-20-

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)=84.0128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.515 g/mol  logS: -5.54713  SlogP: 4.56857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121604  Sterimol/B1: 2.12538  Sterimol/B2: 2.49197  Sterimol/B3: 5.96407
  Sterimol/B4: 12.9147  Sterimol/L: 18.3147 
 
 Surface and Volume Properties
  Accessible surface: 713.682  Positive charged surface: 533.577  Negative charged surface: 180.105  Volume: 387
  Hydrophobic surface: 604.083  Hydrophilic surface: 109.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.