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ASINEX-ZINC04103420

 MMsINC code: MMs00303802
Type: Neutral
Formula: C14H9F3N4S
SMILES:   S1C(=N)C(C#N)C(C(C#N)=C1N)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C14H9F3N4S/c15-14(16,17)8-3-1-7(2-4-8)11-9(5-18)12(20)22-13(21)10(11)6-19/h1-4,9,11,20H,21H2/b20-12-/t9-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=70.8991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.314 g/mol  logS: -4.3236  SlogP: 3.65824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146138  Sterimol/B1: 2.31985  Sterimol/B2: 3.55576  Sterimol/B3: 5.63771
  Sterimol/B4: 5.98273  Sterimol/L: 12.9381 
 
 Surface and Volume Properties
  Accessible surface: 480.381  Positive charged surface: 185.41  Negative charged surface: 294.972  Volume: 256.375
  Hydrophobic surface: 123.429  Hydrophilic surface: 356.952
 
 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


MMs00303803
ASINEX-ZINC04103420