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IBS-ZINC00952174

 MMsINC code: MMs01758948
Type: Neutral
Formula: C26H19FN2O4S
SMILES:   s1c2cc(ccc2nc1N1C(C(C(=O)c2ccc(OC)cc2)C(=O)C1=O)c1ccc(F)cc1)
C
InChI:   InChI=1/C26H19FN2O4S/c1-14-3-12-19-20(13-14)34-26(28-19)29-22(15-4-8-17(27)9-5-15)21(24(31)25(29)32)23(30)16-6-10-18(33-2)11-7-16/h3-13,21-22H,1-2H3/t21-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=100.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.512 g/mol  logS: -7.69093  SlogP: 5.00402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066525  Sterimol/B1: 3.13803  Sterimol/B2: 3.96165  Sterimol/B3: 4.1681
  Sterimol/B4: 7.85683  Sterimol/L: 21.4928 
 
 Surface and Volume Properties
  Accessible surface: 725.201  Positive charged surface: 383.082  Negative charged surface: 342.119  Volume: 419
  Hydrophobic surface: 607.347  Hydrophilic surface: 117.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01758949
IBS-ZINC00952174


MMs01758951
IBS-ZINC00952174


MMs01758950
IBS-ZINC00952174