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


CHEMBRIDGE-ZINC00182966

 MMsINC code: MMs00593649
Type: Neutral
Formula: C18H18N2O3S
SMILES:   s1cc(cc1)C1NC(=O)N(C)C(C)=C1C(OCc1ccccc1)=O
InChI:   InChI=1/C18H18N2O3S/c1-12-15(17(21)23-10-13-6-4-3-5-7-13)16(14-8-9-24-11-14)19-18(22)20(12)2/h3-9,11,16H,10H2,1-2H3,(H,19,22)/t16-/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)=45.2342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -3.83322  SlogP: 3.8235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970402  Sterimol/B1: 2.31713  Sterimol/B2: 3.25663  Sterimol/B3: 4.57298
  Sterimol/B4: 7.75752  Sterimol/L: 15.5076 
 
 Surface and Volume Properties
  Accessible surface: 549.426  Positive charged surface: 318.681  Negative charged surface: 230.744  Volume: 318.5
  Hydrophobic surface: 459.952  Hydrophilic surface: 89.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.