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


ASINEX-ZINC00805542

 MMsINC code: MMs00172414
Type: Neutral
Formula: C18H17N3O5S
SMILES:   S(=O)(=O)(NNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)C)c1ccc(cc1)C
InChI:   InChI=1/C18H17N3O5S/c1-11-7-9-12(10-8-11)27(25,26)20-19-17(23)15-16(22)13-5-3-4-6-14(13)21(2)18(15)24/h3-10,20,22H,1-2H3,(H,19,23)

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)=112.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.416 g/mol  logS: -4.46624  SlogP: 1.25022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131439  Sterimol/B1: 2.26765  Sterimol/B2: 3.19225  Sterimol/B3: 5.72425
  Sterimol/B4: 7.77029  Sterimol/L: 15.4111 
 
 Surface and Volume Properties
  Accessible surface: 605.632  Positive charged surface: 327.958  Negative charged surface: 277.674  Volume: 330
  Hydrophobic surface: 426.25  Hydrophilic surface: 179.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.