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PUBCHEM-ZINC06763991

 MMsINC code: MMs03857533
Type: Neutral
Formula: C19H20O4S2
SMILES:   S(=O)(=O)(C1CC(=CCC1S(=O)(=O)c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C19H20O4S2/c1-15-12-13-18(24(20,21)16-8-4-2-5-9-16)19(14-15)25(22,23)17-10-6-3-7-11-17/h2-12,18-19H,13-14H2,1H3/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=70.2399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.497 g/mol  logS: -4.2095  SlogP: 3.4115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924475  Sterimol/B1: 2.24074  Sterimol/B2: 3.33842  Sterimol/B3: 4.19727
  Sterimol/B4: 8.16577  Sterimol/L: 16.8788 
 
 Surface and Volume Properties
  Accessible surface: 562.778  Positive charged surface: 289.214  Negative charged surface: 273.563  Volume: 335.5
  Hydrophobic surface: 474.927  Hydrophilic surface: 87.851
 
 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: 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.