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CHEMBLOCK-ZINC00062504

 MMsINC code: MMs00492564
Type: Neutral
Formula: C13H8F2N4S
SMILES:   S1C(=N)C(C#N)C(C(C#N)=C1N)c1ccc(F)cc1F
InChI:   InChI=1/C13H8F2N4S/c14-6-1-2-7(10(15)3-6)11-8(4-16)12(18)20-13(19)9(11)5-17/h1-3,8,11,18H,19H2/b18-12-/t8-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=56.5088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.297 g/mol  logS: -3.85701  SlogP: 2.60614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221633  Sterimol/B1: 3.5574  Sterimol/B2: 4.27178  Sterimol/B3: 5.04613
  Sterimol/B4: 5.0726  Sterimol/L: 12.1096 
 
 Surface and Volume Properties
  Accessible surface: 446.859  Positive charged surface: 191.306  Negative charged surface: 255.553  Volume: 235.875
  Hydrophobic surface: 190.568  Hydrophilic surface: 256.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00492565
CHEMBLOCK-ZINC00062504