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CHEMBRIDGE-ZINC00313907

 MMsINC code: MMs00607050
Type: Neutral
Formula: C17H17NO3S
SMILES:   s1c(NC(=O)\C=C\c2ccccc2)c(cc1C)C(OCC)=O
InChI:   InChI=1/C17H17NO3S/c1-3-21-17(20)14-11-12(2)22-16(14)18-15(19)10-9-13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,18,19)/b10-9+

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Potential Energy
Epot(MMFF94)=60.4674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.393 g/mol  logS: -4.84803  SlogP: 3.88512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00583531  Sterimol/B1: 2.38221  Sterimol/B2: 2.51386  Sterimol/B3: 2.56852
  Sterimol/B4: 9.47229  Sterimol/L: 17.259 
 
 Surface and Volume Properties
  Accessible surface: 600.001  Positive charged surface: 339.435  Negative charged surface: 260.566  Volume: 301.875
  Hydrophobic surface: 507.311  Hydrophilic surface: 92.69
 
 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.