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IBS-ZINC02095123

 MMsINC code: MMs01783354
Type: Neutral
Formula: C27H25NO7S
SMILES:   S(=O)(=O)(NCCC(Oc1ccc2c(OC(=O)C=C2c2ccc(OC)cc2)c1C)=O)c1ccc(
cc1)C
InChI:   InChI=1/C27H25NO7S/c1-17-4-10-21(11-5-17)36(31,32)28-15-14-25(29)34-24-13-12-22-23(16-26(30)35-27(22)18(24)2)19-6-8-20(33-3)9-7-19/h4-13,16,28H,14-15H2,1-3H3

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Potential Energy
Epot(MMFF94)=105.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.563 g/mol  logS: -7.09366  SlogP: 3.75403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874692  Sterimol/B1: 2.89074  Sterimol/B2: 3.30714  Sterimol/B3: 6.83807
  Sterimol/B4: 8.01376  Sterimol/L: 21.9126 
 
 Surface and Volume Properties
  Accessible surface: 805.645  Positive charged surface: 473.726  Negative charged surface: 331.919  Volume: 458
  Hydrophobic surface: 625.406  Hydrophilic surface: 180.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.