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NCID-ZINC05395968

 MMsINC code: MMs02459329
Type: Neutral
Formula: C25H28O7S2
SMILES:   S1CCCSC1(C1COC(=O)C1Cc1cc(OC)c(OC)c(OC)c1)c1cc2OCOc2cc1
InChI:   InChI=1/C25H28O7S2/c1-27-21-10-15(11-22(28-2)23(21)29-3)9-17-18(13-30-24(17)26)25(33-7-4-8-34-25)16-5-6-19-20(12-16)32-14-31-19/h5-6,10-12,17-18H,4,7-9,13-14H2,1-3H3/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=274.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.624 g/mol  logS: -6.0742  SlogP: 4.80737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267484  Sterimol/B1: 2.52081  Sterimol/B2: 4.50689  Sterimol/B3: 7.92195
  Sterimol/B4: 8.04772  Sterimol/L: 16.4473 
 
 Surface and Volume Properties
  Accessible surface: 709.96  Positive charged surface: 539.254  Negative charged surface: 170.706  Volume: 441.75
  Hydrophobic surface: 547.077  Hydrophilic surface: 162.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.