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


OTAVA-ZINC01281839

 MMsINC code: MMs02560001
Type: Neutral
Formula: C22H24N2O3S
SMILES:   s1cc(c2c1N=CN(C(C(OC(C)C)=O)C)C2=O)-c1cc2CCCCc2cc1
InChI:   InChI=1/C22H24N2O3S/c1-13(2)27-22(26)14(3)24-12-23-20-19(21(24)25)18(11-28-20)17-9-8-15-6-4-5-7-16(15)10-17/h8-14H,4-7H2,1-3H3/t14-/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)=66.1415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -7.63917  SlogP: 4.74954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816919  Sterimol/B1: 2.07008  Sterimol/B2: 3.01978  Sterimol/B3: 5.10055
  Sterimol/B4: 9.8782  Sterimol/L: 17.6175 
 
 Surface and Volume Properties
  Accessible surface: 667.853  Positive charged surface: 414.228  Negative charged surface: 253.625  Volume: 377
  Hydrophobic surface: 537.186  Hydrophilic surface: 130.667
 
 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.