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ASINEX-ZINC00844077

 MMsINC code: MMs00189212
Type: Neutral
Formula: C19H17NO4S
SMILES:   S(=O)(=O)(Nc1cc2c3c(oc2cc1)CCCC3=O)c1ccc(cc1)C
InChI:   InChI=1/C19H17NO4S/c1-12-5-8-14(9-6-12)25(22,23)20-13-7-10-17-15(11-13)19-16(21)3-2-4-18(19)24-17/h5-11,20H,2-4H2,1H3

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Potential Energy
Epot(MMFF94)=52.4041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.414 g/mol  logS: -5.69136  SlogP: 4.06099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142596  Sterimol/B1: 2.09021  Sterimol/B2: 3.44849  Sterimol/B3: 4.98123
  Sterimol/B4: 8.24088  Sterimol/L: 14.6358 
 
 Surface and Volume Properties
  Accessible surface: 579.242  Positive charged surface: 327.587  Negative charged surface: 246.187  Volume: 315.625
  Hydrophobic surface: 448.872  Hydrophilic surface: 130.37
 
 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.