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


CHEMDIV-ZINC00427109

 MMsINC code: MMs00852029
Type: Neutral
Formula: C17H18N2O3S
SMILES:   S(=O)(=O)(C1(CC1)C(=O)Nc1nc(ccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C17H18N2O3S/c1-12-6-8-14(9-7-12)23(21,22)17(10-11-17)16(20)19-15-5-3-4-13(2)18-15/h3-9H,10-11H2,1-2H3,(H,18,19,20)

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)=70.8151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.408 g/mol  logS: -3.91481  SlogP: 2.64344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200285  Sterimol/B1: 2.34421  Sterimol/B2: 3.42361  Sterimol/B3: 5.18976
  Sterimol/B4: 10.0141  Sterimol/L: 12.8473 
 
 Surface and Volume Properties
  Accessible surface: 548.601  Positive charged surface: 295.741  Negative charged surface: 252.861  Volume: 306.25
  Hydrophobic surface: 428.414  Hydrophilic surface: 120.187
 
 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.