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NCID-ZINC04877366

 MMsINC code: MMs02411376
Type: Ionized
Formula: C18H13FN7O2S2-
SMILES:   S(Cc1ccc(F)cc1)c1ncnc2nc([nH]c12)N=Nc1ccc(S(=O)([O-])=[NH])c
c1
InChI:   InChI=1/C18H13FN7O2S2/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-,20,21,22,23,24,27,28)/q-1/b26-25+

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Potential Energy
Epot(MMFF94)=30.7237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.479 g/mol  logS: -7.61302  SlogP: 4.4377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411239  Sterimol/B1: 2.46729  Sterimol/B2: 4.4034  Sterimol/B3: 4.86284
  Sterimol/B4: 7.57254  Sterimol/L: 20.442 
 
 Surface and Volume Properties
  Accessible surface: 693.127  Positive charged surface: 332.939  Negative charged surface: 360.188  Volume: 364.5
  Hydrophobic surface: 431.401  Hydrophilic surface: 261.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02411375
NCID-ZINC04877366