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ASINEX-ZINC00469160

 MMsINC code: MMs00136225
Type: Neutral
Formula: C14H11FN4S
SMILES:   s1cc(nc1Nc1ncccn1)-c1cc(C)c(F)cc1
InChI:   InChI=1/C14H11FN4S/c1-9-7-10(3-4-11(9)15)12-8-20-14(18-12)19-13-16-5-2-6-17-13/h2-8H,1H3,(H,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.334 g/mol  logS: -4.8318  SlogP: 3.79122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00286717  Sterimol/B1: 2.18492  Sterimol/B2: 2.19405  Sterimol/B3: 2.51206
  Sterimol/B4: 6.49931  Sterimol/L: 16.5875 
 
 Surface and Volume Properties
  Accessible surface: 500.616  Positive charged surface: 300.932  Negative charged surface: 199.684  Volume: 254
  Hydrophobic surface: 427.507  Hydrophilic surface: 73.109
 
 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.