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NCID-ZINC04900340

 MMsINC code: MMs02414885
Type: Neutral
Formula: C19H24O4S2
SMILES:   S(Cc1ccccc1)C(SCc1ccccc1)C(O)C(O)C(O)CO
InChI:   InChI=1/C19H24O4S2/c20-11-16(21)17(22)18(23)19(24-12-14-7-3-1-4-8-14)25-13-15-9-5-2-6-10-15/h1-10,16-23H,11-13H2/t16-,17+,18+/m1/s1

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Potential Energy
Epot(MMFF94)=114.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.529 g/mol  logS: -4.18067  SlogP: 2.7871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091405  Sterimol/B1: 2.42006  Sterimol/B2: 2.61023  Sterimol/B3: 4.50669
  Sterimol/B4: 11.4514  Sterimol/L: 16.2421 
 
 Surface and Volume Properties
  Accessible surface: 649.656  Positive charged surface: 382.327  Negative charged surface: 267.329  Volume: 359.625
  Hydrophobic surface: 469.708  Hydrophilic surface: 179.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.