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ENAMINE-ZINC03333869

 MMsINC code: MMs01378494
Type: Neutral
Formula: C27H22N2O7S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(OC(C(=O)Nc1cc2oc3c(c2cc1OC)cccc
3)C)=O
InChI:   InChI=1/C27H22N2O7S2/c1-16(35-27(31)17-9-11-18(12-10-17)29-38(32,33)25-8-5-13-37-25)26(30)28-21-15-23-20(14-24(21)34-2)19-6-3-4-7-22(19)36-23/h3-16,29H,1-2H3,(H,28,30)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=132.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.612 g/mol  logS: -9.05949  SlogP: 5.6409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501479  Sterimol/B1: 2.98484  Sterimol/B2: 3.74685  Sterimol/B3: 6.23481
  Sterimol/B4: 8.6097  Sterimol/L: 23.2774 
 
 Surface and Volume Properties
  Accessible surface: 834.864  Positive charged surface: 447.437  Negative charged surface: 376.506  Volume: 475
  Hydrophobic surface: 648.542  Hydrophilic surface: 186.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.