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IFLAB-ZINC00070714

 MMsINC code: MMs01972745
Type: Neutral
Formula: C18H16N2O3S
SMILES:   s1cc(nc1Nc1cc(O)c(cc1)C(O)=O)-c1cc(ccc1C)C
InChI:   InChI=1/C18H16N2O3S/c1-10-3-4-11(2)14(7-10)15-9-24-18(20-15)19-12-5-6-13(17(22)23)16(21)8-12/h3-9,21H,1-2H3,(H,19,20)(H,22,23)

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Potential Energy
Epot(MMFF94)=91.8596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -5.42704  SlogP: 4.57434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017533  Sterimol/B1: 2.27822  Sterimol/B2: 2.3003  Sterimol/B3: 3.66246
  Sterimol/B4: 6.91861  Sterimol/L: 18.5337 
 
 Surface and Volume Properties
  Accessible surface: 577.598  Positive charged surface: 333.342  Negative charged surface: 244.256  Volume: 311.25
  Hydrophobic surface: 408.861  Hydrophilic surface: 168.737
 
 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


MMs01972746
IFLAB-ZINC00070714