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CHEMBRIDGE-ZINC00565330

 MMsINC code: MMs00632332
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-/m1/s1

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Potential Energy
Epot(MMFF94)=66.3647 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: 0.0680505  Sterimol/B1: 2.63679  Sterimol/B2: 2.72308  Sterimol/B3: 4.30066
  Sterimol/B4: 6.28587  Sterimol/L: 15.2961 
 
 Surface and Volume Properties
  Accessible surface: 492.409  Positive charged surface: 262.869  Negative charged surface: 229.54  Volume: 255.25
  Hydrophobic surface: 378.79  Hydrophilic surface: 113.619
 
 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.