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


PUBCHEM-ZINC06228505

 MMsINC code: MMs03623547
Type: Neutral
Formula: C23H23NO3S
SMILES:   s1cccc1C(N1CCCC1C(O)=O)c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C23H23NO3S/c25-23(26)20-8-4-14-24(20)22(21-9-5-15-28-21)18-10-12-19(13-11-18)27-16-17-6-2-1-3-7-17/h1-3,5-7,9-13,15,20,22H,4,8,14,16H2,(H,25,26)/t20-,22+/m1/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)=124.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.507 g/mol  logS: -5.1974  SlogP: 5.3274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724418  Sterimol/B1: 3.70666  Sterimol/B2: 4.13437  Sterimol/B3: 5.24452
  Sterimol/B4: 6.34377  Sterimol/L: 18.032 
 
 Surface and Volume Properties
  Accessible surface: 653.47  Positive charged surface: 393.058  Negative charged surface: 260.412  Volume: 376
  Hydrophobic surface: 585.615  Hydrophilic surface: 67.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.