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


CHEMDIV-ZINC00894498

 MMsINC code: MMs00859101
Type: Neutral
Formula: C18H15N3O4S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)C=1C(=O)N(c2c(cccc2)C=1O)CC
InChI:   InChI=1/C18H15N3O4S/c1-2-21-13-9-5-3-7-11(13)16(22)15(18(21)23)17-19-12-8-4-6-10-14(12)26(24,25)20-17/h3-10,22H,2H2,1H3,(H,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)=37.9219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.401 g/mol  logS: -4.61273  SlogP: 2.3443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865879  Sterimol/B1: 2.18464  Sterimol/B2: 2.3879  Sterimol/B3: 6.02529
  Sterimol/B4: 7.65755  Sterimol/L: 16.2695 
 
 Surface and Volume Properties
  Accessible surface: 566.096  Positive charged surface: 306.529  Negative charged surface: 259.567  Volume: 315.125
  Hydrophobic surface: 397.695  Hydrophilic surface: 168.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.