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IFLAB-ZINC04518025

 MMsINC code: MMs02057406
Type: Neutral
Formula: C18H19NO5S2
SMILES:   s1c2c(CCC2)c(C(OCC)=O)c1NC(=O)c1ccc(S(=O)(=O)C)cc1
InChI:   InChI=1/C18H19NO5S2/c1-3-24-18(21)15-13-5-4-6-14(13)25-17(15)19-16(20)11-7-9-12(10-8-11)26(2,22)23/h7-10H,3-6H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=108.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.484 g/mol  logS: -4.7431  SlogP: 3.06924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372454  Sterimol/B1: 2.42319  Sterimol/B2: 2.5087  Sterimol/B3: 4.59658
  Sterimol/B4: 9.26163  Sterimol/L: 18.1202 
 
 Surface and Volume Properties
  Accessible surface: 645.263  Positive charged surface: 370.319  Negative charged surface: 274.944  Volume: 344.75
  Hydrophobic surface: 490.892  Hydrophilic surface: 154.371
 
 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.