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CHEMBRIDGE-ZINC01320297

 MMsINC code: MMs00693832
Type: Neutral
Formula: C16H15NO3S
SMILES:   s1c(ccc1C)C(=O)CC1(O)c2c(N(C)C1=O)cccc2
InChI:   InChI=1/C16H15NO3S/c1-10-7-8-14(21-10)13(18)9-16(20)11-5-3-4-6-12(11)17(2)15(16)19/h3-8,20H,9H2,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=70.7643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.366 g/mol  logS: -3.50207  SlogP: 2.80502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086847  Sterimol/B1: 2.52536  Sterimol/B2: 3.87555  Sterimol/B3: 5.28294
  Sterimol/B4: 6.13302  Sterimol/L: 15.2531 
 
 Surface and Volume Properties
  Accessible surface: 517.456  Positive charged surface: 299.252  Negative charged surface: 218.204  Volume: 275.375
  Hydrophobic surface: 441.488  Hydrophilic surface: 75.968
 
 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.