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CHEMBRIDGE-ZINC00365859

 MMsINC code: MMs00610464
Type: Neutral
Formula: C17H15NO3S
SMILES:   s1cccc1C(=O)CC1(O)c2c(N(CC=C)C1=O)cccc2
InChI:   InChI=1/C17H15NO3S/c1-2-9-18-13-7-4-3-6-12(13)17(21,16(18)20)11-14(19)15-8-5-10-22-15/h2-8,10,21H,1,9,11H2/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=67.0611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.377 g/mol  logS: -3.68491  SlogP: 3.0528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809803  Sterimol/B1: 2.12584  Sterimol/B2: 3.46146  Sterimol/B3: 3.80466
  Sterimol/B4: 9.52827  Sterimol/L: 13.9963 
 
 Surface and Volume Properties
  Accessible surface: 537.004  Positive charged surface: 271.753  Negative charged surface: 265.251  Volume: 287.5
  Hydrophobic surface: 409.315  Hydrophilic surface: 127.689
 
 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.