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ENAMINE-ZINC02643412

 MMsINC code: MMs01270338
Type: Neutral
Formula: C19H17NO4S
SMILES:   S(=O)(=O)(Nc1cc2c(cc1)cccc2)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C19H17NO4S/c1-2-24-19(21)15-8-11-18(12-9-15)25(22,23)20-17-10-7-14-5-3-4-6-16(14)13-17/h3-13,20H,2H2,1H3

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Potential Energy
Epot(MMFF94)=65.6396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.414 g/mol  logS: -5.63354  SlogP: 3.8173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134221  Sterimol/B1: 3.28345  Sterimol/B2: 3.46242  Sterimol/B3: 4.98919
  Sterimol/B4: 9.11818  Sterimol/L: 14.3291 
 
 Surface and Volume Properties
  Accessible surface: 597.836  Positive charged surface: 329.386  Negative charged surface: 259.325  Volume: 321.75
  Hydrophobic surface: 455.527  Hydrophilic surface: 142.309
 
 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.