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ENAMINE-ZINC03240304

 MMsINC code: MMs01324385
Type: Neutral
Formula: C17H19NO6S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(O)c(cc1)C(OCC(=O)C(C)(C)C)=O
InChI:   InChI=1/C17H19NO6S2/c1-17(2,3)14(20)10-24-16(21)12-7-6-11(9-13(12)19)18-26(22,23)15-5-4-8-25-15/h4-9,18-19H,10H2,1-3H3

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Potential Energy
Epot(MMFF94)=83.6048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.472 g/mol  logS: -3.97553  SlogP: 3.0265  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0808494  Sterimol/B1: 3.17267  Sterimol/B2: 3.97109  Sterimol/B3: 5.38731
  Sterimol/B4: 5.84448  Sterimol/L: 17.4325 
 
 Surface and Volume Properties
  Accessible surface: 630.627  Positive charged surface: 340.982  Negative charged surface: 289.645  Volume: 341.75
  Hydrophobic surface: 393.212  Hydrophilic surface: 237.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.