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CHEMBRIDGE-ZINC04750237

 MMsINC code: MMs00783713
Type: Neutral
Formula: C16H17NO3S
SMILES:   s1c(-c2ccccc2)c(cc1C(=O)NCC(OCC)=O)C
InChI:   InChI=1/C16H17NO3S/c1-3-20-14(18)10-17-16(19)13-9-11(2)15(21-13)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=53.4034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.382 g/mol  logS: -4.62871  SlogP: 3.01642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0208991  Sterimol/B1: 2.94901  Sterimol/B2: 3.05035  Sterimol/B3: 4.08043
  Sterimol/B4: 5.68346  Sterimol/L: 18.3511 
 
 Surface and Volume Properties
  Accessible surface: 565.756  Positive charged surface: 328.782  Negative charged surface: 236.974  Volume: 289.625
  Hydrophobic surface: 447.891  Hydrophilic surface: 117.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.