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KEYORGANICS-ZINC01402645

 MMsINC code: MMs02107549
Type: Neutral
Formula: C15H15NO3S
SMILES:   S(=O)(=O)(n1c2c(cc1)C(=O)CCC2)c1ccc(cc1)C
InChI:   InChI=1/C15H15NO3S/c1-11-5-7-12(8-6-11)20(18,19)16-10-9-13-14(16)3-2-4-15(13)17/h5-10H,2-4H2,1H3

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Potential Energy
Epot(MMFF94)=84.5781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.355 g/mol  logS: -2.96837  SlogP: 2.55249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139166  Sterimol/B1: 2.8433  Sterimol/B2: 3.38283  Sterimol/B3: 5.3754
  Sterimol/B4: 6.19812  Sterimol/L: 13.3665 
 
 Surface and Volume Properties
  Accessible surface: 486.412  Positive charged surface: 256.038  Negative charged surface: 230.374  Volume: 260.5
  Hydrophobic surface: 365.724  Hydrophilic surface: 120.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.