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CHEMSTAR-ZINC00565357

 MMsINC code: MMs01075789
Type: Neutral
Formula: C17H17NO3S
SMILES:   s1cccc1C(=O)CC1(O)c2c(N(C(C)C)C1=O)cccc2
InChI:   InChI=1/C17H17NO3S/c1-11(2)18-13-7-4-3-6-12(13)17(21,16(18)20)10-14(19)15-8-5-9-22-15/h3-9,11,21H,10H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=69.4558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.393 g/mol  logS: -3.8431  SlogP: 3.2752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119021  Sterimol/B1: 2.31944  Sterimol/B2: 3.24379  Sterimol/B3: 4.61333
  Sterimol/B4: 8.67935  Sterimol/L: 14.0681 
 
 Surface and Volume Properties
  Accessible surface: 536.801  Positive charged surface: 281.524  Negative charged surface: 255.277  Volume: 293.625
  Hydrophobic surface: 436.743  Hydrophilic surface: 100.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.