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ENAMINE-ZINC03363303

 MMsINC code: MMs01397141
Type: Neutral
Formula: C14H13NO3S
SMILES:   s1ccc(C)c1C(=O)Nc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C14H13NO3S/c1-9-7-8-19-12(9)13(16)15-11-5-3-10(4-6-11)14(17)18-2/h3-8H,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=65.5099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.328 g/mol  logS: -3.70374  SlogP: 3.09542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169357  Sterimol/B1: 2.06053  Sterimol/B2: 2.57148  Sterimol/B3: 3.26064
  Sterimol/B4: 6.07098  Sterimol/L: 16.9485 
 
 Surface and Volume Properties
  Accessible surface: 499.389  Positive charged surface: 288.957  Negative charged surface: 210.432  Volume: 252.375
  Hydrophobic surface: 428.961  Hydrophilic surface: 70.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.