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CHEMBLOCK-ZINC04694399

 MMsINC code: MMs00570222
Type: Neutral
Formula: C17H21NO4S2
SMILES:   s1cccc1S(=O)(=O)NC(C(OCCC(C)C)=O)c1ccccc1
InChI:   InChI=1/C17H21NO4S2/c1-13(2)10-11-22-17(19)16(14-7-4-3-5-8-14)18-24(20,21)15-9-6-12-23-15/h3-9,12-13,16,18H,10-11H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=53.3629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.49 g/mol  logS: -4.92336  SlogP: 3.4525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123906  Sterimol/B1: 3.14064  Sterimol/B2: 4.53761  Sterimol/B3: 4.54788
  Sterimol/B4: 9.27259  Sterimol/L: 14.9022 
 
 Surface and Volume Properties
  Accessible surface: 630.902  Positive charged surface: 343.958  Negative charged surface: 286.944  Volume: 336
  Hydrophobic surface: 492.395  Hydrophilic surface: 138.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.