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CHEMDIV-ZINC00424490

 MMsINC code: MMs00850945
Type: Neutral
Formula: C16H11FN4OS
SMILES:   S1CC(=Nn2c1nnc2-c1ccccc1O)c1ccc(F)cc1
InChI:   InChI=1/C16H11FN4OS/c17-11-7-5-10(6-8-11)13-9-23-16-19-18-15(21(16)20-13)12-3-1-2-4-14(12)22/h1-8,22H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.355 g/mol  logS: -6.574  SlogP: 3.1479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147882  Sterimol/B1: 2.48402  Sterimol/B2: 2.72501  Sterimol/B3: 2.98061
  Sterimol/B4: 8.17233  Sterimol/L: 14.7575 
 
 Surface and Volume Properties
  Accessible surface: 515.144  Positive charged surface: 238.736  Negative charged surface: 276.408  Volume: 279.875
  Hydrophobic surface: 365.708  Hydrophilic surface: 149.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.