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PUBCHEM-ZINC04638110

 MMsINC code: MMs03144180
Type: Tautomer
Formula: C13H8F2N4S
SMILES:   S1C(=N)C(C#N)C(C(C#N)C1=N)c1cc(F)ccc1F
InChI:   InChI=1/C13H8F2N4S/c14-6-1-2-10(15)7(3-6)11-8(4-16)12(18)20-13(19)9(11)5-17/h1-3,8-9,11,18-19H/b18-12+,19-13+/t8-,9+,11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.297 g/mol  logS: -3.87328  SlogP: 3.02931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330449  Sterimol/B1: 4.11325  Sterimol/B2: 4.13007  Sterimol/B3: 4.52081
  Sterimol/B4: 4.86422  Sterimol/L: 12.0746 
 
 Surface and Volume Properties
  Accessible surface: 434.839  Positive charged surface: 172.38  Negative charged surface: 262.459  Volume: 234.875
  Hydrophobic surface: 197.094  Hydrophilic surface: 237.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03144179
PUBCHEM-ZINC04638110