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NCID-ZINC04877366

 MMsINC code: MMs02411375
Type: Neutral
Formula: C18H14FN7O2S2
SMILES:   S(Cc1ccc(F)cc1)c1ncnc2nc([nH]c12)N=Nc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C18H14FN7O2S2/c19-12-3-1-11(2-4-12)9-29-17-15-16(21-10-22-17)24-18(23-15)26-25-13-5-7-14(8-6-13)30(20,27)28/h1-8,10H,9H2,(H2,20,27,28)(H,21,22,23,24)/b26-25+

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Potential Energy
Epot(MMFF94)=23.9913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.487 g/mol  logS: -7.58863  SlogP: 4.1135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225271  Sterimol/B1: 2.43283  Sterimol/B2: 4.00723  Sterimol/B3: 4.86481
  Sterimol/B4: 7.29488  Sterimol/L: 21.6102 
 
 Surface and Volume Properties
  Accessible surface: 701.366  Positive charged surface: 372.197  Negative charged surface: 329.169  Volume: 363.375
  Hydrophobic surface: 408.6  Hydrophilic surface: 292.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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


MMs02411376
NCID-ZINC04877366