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


IFLAB-ZINC04503611

 MMsINC code: MMs02055816
Type: Neutral
Formula: C18H16N4O4S
SMILES:   S(CC(=O)Nc1cc2OCCOc2cc1)C1=NC(=O)N2C=C(C=CC2=N1)C
InChI:   InChI=1/C18H16N4O4S/c1-11-2-5-15-20-17(21-18(24)22(15)9-11)27-10-16(23)19-12-3-4-13-14(8-12)26-7-6-25-13/h2-5,8-9H,6-7,10H2,1H3,(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)=60.8363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.416 g/mol  logS: -5.06413  SlogP: 2.7932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110239  Sterimol/B1: 2.77378  Sterimol/B2: 3.10018  Sterimol/B3: 3.4516
  Sterimol/B4: 5.11279  Sterimol/L: 22.1495 
 
 Surface and Volume Properties
  Accessible surface: 625.791  Positive charged surface: 382.161  Negative charged surface: 243.63  Volume: 333.375
  Hydrophobic surface: 442.449  Hydrophilic surface: 183.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.