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


CHEMDIV-ZINC03048017

 MMsINC code: MMs00908001
Type: Neutral
Formula: C23H26N2O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc2c(oc(C(=O)Nc3cccc(C)c3C)c2C)cc1
InChI:   InChI=1/C23H26N2O4S/c1-15-8-7-9-20(16(15)2)24-23(26)22-17(3)19-14-18(10-11-21(19)29-22)30(27,28)25-12-5-4-6-13-25/h7-11,14H,4-6,12-13H2,1-3H3,(H,24,26)

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)=77.5452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.537 g/mol  logS: -6.41569  SlogP: 4.78496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410727  Sterimol/B1: 2.85592  Sterimol/B2: 3.08733  Sterimol/B3: 5.30051
  Sterimol/B4: 6.15721  Sterimol/L: 20.7097 
 
 Surface and Volume Properties
  Accessible surface: 691.892  Positive charged surface: 436.144  Negative charged surface: 250.593  Volume: 399.375
  Hydrophobic surface: 604.685  Hydrophilic surface: 87.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.