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IFLAB-ZINC04249086

 MMsINC code: MMs02029718
Type: Neutral
Formula: C18H16N4O3S2
SMILES:   S1CCn2cc(nc12)-c1ccc(NC(=O)c2ccc(S(=O)(=O)N)cc2)cc1
InChI:   InChI=1/C18H16N4O3S2/c19-27(24,25)15-7-3-13(4-8-15)17(23)20-14-5-1-12(2-6-14)16-11-22-9-10-26-18(22)21-16/h1-8,11H,9-10H2,(H,20,23)(H2,19,24,25)

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Potential Energy
Epot(MMFF94)=65.6049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.483 g/mol  logS: -6.24687  SlogP: 2.8219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124171  Sterimol/B1: 2.81303  Sterimol/B2: 3.03165  Sterimol/B3: 3.56254
  Sterimol/B4: 4.93439  Sterimol/L: 21.7545 
 
 Surface and Volume Properties
  Accessible surface: 640.306  Positive charged surface: 342.603  Negative charged surface: 297.703  Volume: 342.75
  Hydrophobic surface: 379.14  Hydrophilic surface: 261.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Ions/Tautomers related molecules


MMs02029719
IFLAB-ZINC04249086