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IBS-ZINC02379626

 MMsINC code: MMs01847814
Type: Neutral
Formula: C24H25NO6S
SMILES:   S(=O)(=O)(NC(CC)C(Oc1ccc2c(OC(=O)C3=C2CCC3)c1C)=O)c1ccc(cc1)
C
InChI:   InChI=1/C24H25NO6S/c1-4-20(25-32(28,29)16-10-8-14(2)9-11-16)24(27)30-21-13-12-18-17-6-5-7-19(17)23(26)31-22(18)15(21)3/h8-13,20,25H,4-7H2,1-3H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=93.9835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.531 g/mol  logS: -6.67338  SlogP: 3.82244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462179  Sterimol/B1: 2.33975  Sterimol/B2: 2.77581  Sterimol/B3: 6.14909
  Sterimol/B4: 7.86318  Sterimol/L: 20.5751 
 
 Surface and Volume Properties
  Accessible surface: 702.479  Positive charged surface: 417.594  Negative charged surface: 284.885  Volume: 413.25
  Hydrophobic surface: 541.353  Hydrophilic surface: 161.126
 
 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.