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


CHEMDIV-ZINC06818940

 MMsINC code: MMs01042449
Type: Neutral
Formula: C18H23N3O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(n(c1)C)C(=O)NCc1cc(OC)ccc1
InChI:   InChI=1/C18H23N3O4S/c1-20-13-16(26(23,24)21-8-3-4-9-21)11-17(20)18(22)19-12-14-6-5-7-15(10-14)25-2/h5-7,10-11,13H,3-4,8-9,12H2,1-2H3,(H,19,22)

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)=44.7279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -2.30538  SlogP: 2.3738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937785  Sterimol/B1: 2.18203  Sterimol/B2: 4.06021  Sterimol/B3: 4.61278
  Sterimol/B4: 9.54307  Sterimol/L: 16.846 
 
 Surface and Volume Properties
  Accessible surface: 655.06  Positive charged surface: 458.685  Negative charged surface: 196.376  Volume: 348
  Hydrophobic surface: 526.896  Hydrophilic surface: 128.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.