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IBS-ZINC02264813

 MMsINC code: MMs01818606
Type: Neutral
Formula: C22H14FN3O2S
SMILES:   S\1c2n(nc(n2)-c2cc(ccc2)C)C(=O)/C/1=C\c1oc(cc1)-c1ccc(F)cc1
InChI:   InChI=1/C22H14FN3O2S/c1-13-3-2-4-15(11-13)20-24-22-26(25-20)21(27)19(29-22)12-17-9-10-18(28-17)14-5-7-16(23)8-6-14/h2-12H,1H3/b19-12-

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Potential Energy
Epot(MMFF94)=109.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.437 g/mol  logS: -9.38155  SlogP: 5.43962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00132401  Sterimol/B1: 2.18498  Sterimol/B2: 2.51205  Sterimol/B3: 3.16794
  Sterimol/B4: 8.65839  Sterimol/L: 19.6349 
 
 Surface and Volume Properties
  Accessible surface: 656.181  Positive charged surface: 316.271  Negative charged surface: 339.91  Volume: 359.375
  Hydrophobic surface: 557.941  Hydrophilic surface: 98.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.