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CHEMBRIDGE-ZINC01060953

 MMsINC code: MMs00655979
Type: Neutral
Formula: C17H19NO4S2
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)c1sccc1
InChI:   InChI=1/C17H19NO4S2/c1-4-21-16(20)13-10-8-17(2,3)22-9-12(10)24-15(13)18-14(19)11-6-5-7-23-11/h5-7H,4,8-9H2,1-3H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=84.2841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.474 g/mol  logS: -4.9429  SlogP: 4.35627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557569  Sterimol/B1: 2.44988  Sterimol/B2: 2.52034  Sterimol/B3: 4.71699
  Sterimol/B4: 9.86351  Sterimol/L: 16.786 
 
 Surface and Volume Properties
  Accessible surface: 603.212  Positive charged surface: 341.43  Negative charged surface: 261.782  Volume: 325.875
  Hydrophobic surface: 457.952  Hydrophilic surface: 145.26
 
 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.