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CHEMDIV-ZINC01135715

 MMsINC code: MMs00863135
Type: Neutral
Formula: C16H15NO6S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc2c(oc(COC)c2C(OC)=O)cc1
InChI:   InChI=1/C16H15NO6S2/c1-21-9-13-15(16(18)22-2)11-8-10(5-6-12(11)23-13)17-25(19,20)14-4-3-7-24-14/h3-8,17H,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=67.1109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.429 g/mol  logS: -5.10791  SlogP: 3.4945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14944  Sterimol/B1: 3.43944  Sterimol/B2: 4.18123  Sterimol/B3: 4.83508
  Sterimol/B4: 6.96613  Sterimol/L: 15.2888 
 
 Surface and Volume Properties
  Accessible surface: 615.392  Positive charged surface: 351.491  Negative charged surface: 258.794  Volume: 318.625
  Hydrophobic surface: 466.21  Hydrophilic surface: 149.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.