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NCID-ZINC06041109

 MMsINC code: MMs02519331
Type: Neutral
Formula: C21H22O6S
SMILES:   S=C(OC1C2OC(OCC2OC(OC)C1O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H22O6S/c1-23-20-16(22)18(27-21(28)14-10-6-3-7-11-14)17-15(25-20)12-24-19(26-17)13-8-4-2-5-9-13/h2-11,15-20,22H,12H2,1H3/t15-,16+,17-,18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.467 g/mol  logS: -5.21495  SlogP: 2.6892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154754  Sterimol/B1: 2.50052  Sterimol/B2: 2.65446  Sterimol/B3: 5.60012
  Sterimol/B4: 11.9716  Sterimol/L: 14.6099 
 
 Surface and Volume Properties
  Accessible surface: 660.321  Positive charged surface: 408.37  Negative charged surface: 251.951  Volume: 369.125
  Hydrophobic surface: 551.15  Hydrophilic surface: 109.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.