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ASINEX-ZINC01328640

 MMsINC code: MMs00236313
Type: Neutral
Formula: C12H15NO3S
SMILES:   s1cccc1C(OC(CC)C(=O)NC1CC1)=O
InChI:   InChI=1/C12H15NO3S/c1-2-9(11(14)13-8-5-6-8)16-12(15)10-4-3-7-17-10/h3-4,7-9H,2,5-6H2,1H3,(H,13,14)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=45.9102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.322 g/mol  logS: -2.82721  SlogP: 1.9621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568083  Sterimol/B1: 2.41265  Sterimol/B2: 3.03929  Sterimol/B3: 3.60719
  Sterimol/B4: 6.60753  Sterimol/L: 15.4249 
 
 Surface and Volume Properties
  Accessible surface: 494.48  Positive charged surface: 272.693  Negative charged surface: 221.787  Volume: 237.75
  Hydrophobic surface: 363.857  Hydrophilic surface: 130.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.