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ENAMINE-ZINC03193569

 MMsINC code: MMs01302109
Type: Neutral
Formula: C21H14N4O3S2
SMILES:   S(c1nc2c(nc1NS(=O)(=O)c1ccccc1)cccc2)c1oc2c(n1)cccc2
InChI:   InChI=1/C21H14N4O3S2/c26-30(27,14-8-2-1-3-9-14)25-19-20(23-16-11-5-4-10-15(16)22-19)29-21-24-17-12-6-7-13-18(17)28-21/h1-13H,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.5 g/mol  logS: -7.04545  SlogP: 4.723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705529  Sterimol/B1: 2.38909  Sterimol/B2: 4.42339  Sterimol/B3: 6.52726
  Sterimol/B4: 6.90891  Sterimol/L: 17.242 
 
 Surface and Volume Properties
  Accessible surface: 636.858  Positive charged surface: 296.972  Negative charged surface: 339.887  Volume: 367.875
  Hydrophobic surface: 486.784  Hydrophilic surface: 150.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.