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NCID-ZINC04403344

 MMsINC code: MMs02384718
Type: Neutral
Formula: C20H26O5S2
SMILES:   S(Cc1ccccc1)C(SCc1ccccc1)C(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C20H26O5S2/c21-11-16(22)17(23)18(24)19(25)20(26-12-14-7-3-1-4-8-14)27-13-15-9-5-2-6-10-15/h1-10,16-25H,11-13H2/t16-,17-,18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=126.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.555 g/mol  logS: -3.97813  SlogP: 2.148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864294  Sterimol/B1: 2.42881  Sterimol/B2: 2.56733  Sterimol/B3: 4.53231
  Sterimol/B4: 13.0458  Sterimol/L: 17.0242 
 
 Surface and Volume Properties
  Accessible surface: 684.873  Positive charged surface: 401.658  Negative charged surface: 283.215  Volume: 384.5
  Hydrophobic surface: 464.824  Hydrophilic surface: 220.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.