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MAYBRIDGE-ZINC00078778

MMsINC code: MMs02128552

Type: Neutral
Formula: C11H7FN4OS
SMILES:   S=C1NC(=O)c2c(n(nc2)-c2ccc(F)cc2)N1
InChI:   InChI=1/C11H7FN4OS/c12-6-1-3-7(4-2-6)16-9-8(5-13-16)10(17)15-11(18)14-9/h1-5H,(H2,14,15,17,18)

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Potential Energy
Epot(MMFF94)=41.8831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.268 g/mol  logS: -3.93301  SlogP: 1.4516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282552  Sterimol/B1: 2.58019  Sterimol/B2: 3.10085  Sterimol/B3: 3.45808
  Sterimol/B4: 6.87586  Sterimol/L: 12.9661 
 
 Surface and Volume Properties
  Accessible surface: 428.809  Positive charged surface: 184.752  Negative charged surface: 244.057  Volume: 214.375
  Hydrophobic surface: 250.105  Hydrophilic surface: 178.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.