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NCID-ZINC04682992

 MMsINC code: MMs02392624
Type: Neutral
Formula: C20H32O10S2
SMILES:   S(C(SCC)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)C)CC
InChI:   InChI=1/C20H32O10S2/c1-8-31-20(32-9-2)19(30-15(7)25)18(29-14(6)24)17(28-13(5)23)16(27-12(4)22)10-26-11(3)21/h16-20H,8-10H2,1-7H3/t16-,17-,18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=83.4432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.598 g/mol  logS: -4.1871  SlogP: 2.1086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.368395  Sterimol/B1: 2.30055  Sterimol/B2: 5.66747  Sterimol/B3: 6.15113
  Sterimol/B4: 10.3567  Sterimol/L: 16.9484 
 
 Surface and Volume Properties
  Accessible surface: 746.961  Positive charged surface: 457.894  Negative charged surface: 289.067  Volume: 451
  Hydrophobic surface: 548.701  Hydrophilic surface: 198.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.