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PUBCHEM-ZINC03128000

 MMsINC code: MMs02997955
Type: Neutral
Formula: C24H22O3S
SMILES:   S(OCC1C2c3c(C(C1)c1c2cccc1)cccc3)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C24H22O3S/c1-16-10-12-18(13-11-16)28(25,26)27-15-17-14-23-19-6-2-4-8-21(19)24(17)22-9-5-3-7-20(22)23/h2-13,17,23-24H,14-15H2,1H3/t17-,23-,24+/m0/s1

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Potential Energy
Epot(MMFF94)=111.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.503 g/mol  logS: -6.49826  SlogP: 4.99762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15808  Sterimol/B1: 2.94981  Sterimol/B2: 4.43305  Sterimol/B3: 6.51056
  Sterimol/B4: 7.03522  Sterimol/L: 16.4142 
 
 Surface and Volume Properties
  Accessible surface: 643.117  Positive charged surface: 348.352  Negative charged surface: 294.765  Volume: 366
  Hydrophobic surface: 574.52  Hydrophilic surface: 68.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.