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IBS-ZINC02093723

 MMsINC code: MMs01782955
Type: Neutral
Formula: C25H21NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1cc2OC(=O)C=C(c2cc1)C)=O)c1ccccc1)c1ccc(cc1
)C
InChI:   InChI=1/C25H21NO6S/c1-16-8-11-20(12-9-16)33(29,30)26-24(18-6-4-3-5-7-18)25(28)31-19-10-13-21-17(2)14-23(27)32-22(21)15-19/h3-15,24,26H,1-2H3/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=105.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.51 g/mol  logS: -7.3217  SlogP: 4.03802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881821  Sterimol/B1: 2.28657  Sterimol/B2: 3.19495  Sterimol/B3: 5.73667
  Sterimol/B4: 12.2347  Sterimol/L: 16.9742 
 
 Surface and Volume Properties
  Accessible surface: 730.185  Positive charged surface: 374.045  Negative charged surface: 356.14  Volume: 413.375
  Hydrophobic surface: 572.574  Hydrophilic surface: 157.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.