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NCID-ZINC01589790

 MMsINC code: MMs02244974
Type: Neutral
Formula: C32H30O4S2
SMILES:   S(=O)(=O)(CC1C2c3c(C(c4c2cccc4)C1CS(=O)(=O)c1ccc(cc1)C)cccc3
)c1ccc(cc1)C
InChI:   InChI=1/C32H30O4S2/c1-21-11-15-23(16-12-21)37(33,34)19-29-30(20-38(35,36)24-17-13-22(2)14-18-24)32-27-9-5-3-7-25(27)31(29)26-8-4-6-10-28(26)32/h3-18,29-32H,19-20H2,1-2H3/t29-,30+,31-,32+

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Potential Energy
Epot(MMFF94)=164.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.72 g/mol  logS: -8.21376  SlogP: 6.07444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211389  Sterimol/B1: 2.56747  Sterimol/B2: 4.3797  Sterimol/B3: 5.65424
  Sterimol/B4: 11.6524  Sterimol/L: 16.3579 
 
 Surface and Volume Properties
  Accessible surface: 795.108  Positive charged surface: 417.211  Negative charged surface: 377.896  Volume: 501.5
  Hydrophobic surface: 708.716  Hydrophilic surface: 86.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.