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PUBCHEM-ZINC02883270

 MMsINC code: MMs02953190
Type: Ionized
Formula: C15H12FN6O3S2-
SMILES:   S(CC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)c1nnnn1-c1ccc(F)cc1
InChI:   InChI=1/C15H13FN6O3S2/c16-10-1-5-12(6-2-10)22-15(19-20-21-22)26-9-14(23)18-11-3-7-13(8-4-11)27(17,24)25/h1-8H,9H2,(H3,17,18,23,24,25)/p-1

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Potential Energy
Epot(MMFF94)=71.2703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.43 g/mol  logS: -5.21888  SlogP: 1.5038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508813  Sterimol/B1: 2.87295  Sterimol/B2: 4.96656  Sterimol/B3: 5.06166
  Sterimol/B4: 5.28624  Sterimol/L: 19.5311 
 
 Surface and Volume Properties
  Accessible surface: 627.101  Positive charged surface: 235.338  Negative charged surface: 357.56  Volume: 325.875
  Hydrophobic surface: 409.105  Hydrophilic surface: 217.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02953189
PUBCHEM-ZINC02883270