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CHEMBRIDGE-ZINC00565332

 MMsINC code: MMs00632333
Type: Neutral
Formula: C15H13NO3S
SMILES:   s1c(ccc1C)C(=O)CC1(O)c2c(NC1=O)cccc2
InChI:   InChI=1/C15H13NO3S/c1-9-6-7-13(20-9)12(17)8-15(19)10-4-2-3-5-11(10)16-14(15)18/h2-7,19H,8H2,1H3,(H,16,18)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=61.7407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.339 g/mol  logS: -3.60806  SlogP: 2.78072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682796  Sterimol/B1: 2.62807  Sterimol/B2: 2.65724  Sterimol/B3: 4.26434
  Sterimol/B4: 6.27708  Sterimol/L: 15.2301 
 
 Surface and Volume Properties
  Accessible surface: 493.339  Positive charged surface: 261.781  Negative charged surface: 231.558  Volume: 255.75
  Hydrophobic surface: 378.619  Hydrophilic surface: 114.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.