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CHEMDIV-ZINC03255094

 MMsINC code: MMs00910420
Type: Neutral
Formula: C19H21NO5S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc2c(oc(C)c2C(OCCCCC)=O)cc1
InChI:   InChI=1/C19H21NO5S2/c1-3-4-5-10-24-19(21)18-13(2)25-16-9-8-14(12-15(16)18)20-27(22,23)17-7-6-11-26-17/h6-9,11-12,20H,3-5,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=57.2363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.511 g/mol  logS: -6.7116  SlogP: 4.95052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965508  Sterimol/B1: 3.63818  Sterimol/B2: 3.95032  Sterimol/B3: 5.24955
  Sterimol/B4: 8.28737  Sterimol/L: 17.9263 
 
 Surface and Volume Properties
  Accessible surface: 690.23  Positive charged surface: 377.93  Negative charged surface: 307.758  Volume: 364.375
  Hydrophobic surface: 539.468  Hydrophilic surface: 150.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.