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


IFLAB-ZINC04248493

 MMsINC code: MMs02029138
Type: Neutral
Formula: C18H19N3O3S
SMILES:   S(=O)(=O)(NCCc1nc2n(c1)C=CC(=C2)C)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C18H19N3O3S/c1-13-8-10-21-12-16(20-18(21)11-13)7-9-19-25(23,24)17-5-3-15(4-6-17)14(2)22/h3-6,8,10-12,19H,7,9H2,1-2H3

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)=48.9398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -3.07866  SlogP: 2.49427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446619  Sterimol/B1: 2.80162  Sterimol/B2: 3.0039  Sterimol/B3: 4.14739
  Sterimol/B4: 8.70563  Sterimol/L: 16.2227 
 
 Surface and Volume Properties
  Accessible surface: 628.02  Positive charged surface: 347.136  Negative charged surface: 280.884  Volume: 328.625
  Hydrophobic surface: 471.603  Hydrophilic surface: 156.417
 
 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.