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


NCID-ZINC06041238

 MMsINC code: MMs02519442
Type: Neutral
Formula: C18H15N3O5S
SMILES:   S(=O)(=O)(NCCO)c1cc\2c(NC(=O)/C/2=C\2/Nc3c(cccc3)C/2=O)cc1
InChI:   InChI=1/C18H15N3O5S/c22-8-7-19-27(25,26)10-5-6-14-12(9-10)15(18(24)21-14)16-17(23)11-3-1-2-4-13(11)20-16/h1-6,9,19-20,22H,7-8H2,(H,21,24)/b16-15-

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)=93.7622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.4 g/mol  logS: -3.97032  SlogP: 0.9288  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0773239  Sterimol/B1: 2.43063  Sterimol/B2: 3.90999  Sterimol/B3: 4.3485
  Sterimol/B4: 8.53904  Sterimol/L: 16.3201 
 
 Surface and Volume Properties
  Accessible surface: 595.347  Positive charged surface: 352.968  Negative charged surface: 242.379  Volume: 324.75
  Hydrophobic surface: 350.3  Hydrophilic surface: 245.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.