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IFLAB-ZINC00070745

 MMsINC code: MMs01972754
Type: Neutral
Formula: C17H13FN2O3S
SMILES:   s1cc(nc1Nc1cc(O)c(cc1)C(O)=O)-c1cc(C)c(F)cc1
InChI:   InChI=1/C17H13FN2O3S/c1-9-6-10(2-5-13(9)18)14-8-24-17(20-14)19-11-3-4-12(16(22)23)15(21)7-11/h2-8,21H,1H3,(H,19,20)(H,22,23)

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Potential Energy
Epot(MMFF94)=87.1923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.366 g/mol  logS: -4.93465  SlogP: 4.40502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190821  Sterimol/B1: 2.11145  Sterimol/B2: 2.81973  Sterimol/B3: 3.29643
  Sterimol/B4: 6.24884  Sterimol/L: 18.7083 
 
 Surface and Volume Properties
  Accessible surface: 559.4  Positive charged surface: 302.01  Negative charged surface: 257.39  Volume: 297.125
  Hydrophobic surface: 387.026  Hydrophilic surface: 172.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01972755
IFLAB-ZINC00070745