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CHEMBLOCK-ZINC00058371

 MMsINC code: MMs00491069
Type: Neutral
Formula: C13H11FN4S2
SMILES:   S(Cc1ccc(F)cc1)c1nc(nc(SC)c1C#N)N
InChI:   InChI=1/C13H11FN4S2/c1-19-11-10(6-15)12(18-13(16)17-11)20-7-8-2-4-9(14)5-3-8/h2-5H,7H2,1H3,(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=-6.13445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.389 g/mol  logS: -5.68949  SlogP: 3.35018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528828  Sterimol/B1: 3.6185  Sterimol/B2: 3.62041  Sterimol/B3: 5.22068
  Sterimol/B4: 5.25012  Sterimol/L: 17.1666 
 
 Surface and Volume Properties
  Accessible surface: 532.516  Positive charged surface: 282.522  Negative charged surface: 249.994  Volume: 266.625
  Hydrophobic surface: 303.168  Hydrophilic surface: 229.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.