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ENAMINE-ZINC06789206

 MMsINC code: MMs01698687
Type: Neutral
Formula: C18H16N2O3S
SMILES:   s1c2c(nc1COCC(=O)Nc1cc(ccc1)C(=O)C)cccc2
InChI:   InChI=1/C18H16N2O3S/c1-12(21)13-5-4-6-14(9-13)19-17(22)10-23-11-18-20-15-7-2-3-8-16(15)24-18/h2-9H,10-11H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=96.0622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -4.32671  SlogP: 3.9206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412857  Sterimol/B1: 2.52998  Sterimol/B2: 3.83022  Sterimol/B3: 4.16747
  Sterimol/B4: 7.60975  Sterimol/L: 17.6618 
 
 Surface and Volume Properties
  Accessible surface: 617.722  Positive charged surface: 348.294  Negative charged surface: 269.429  Volume: 313.25
  Hydrophobic surface: 494.366  Hydrophilic surface: 123.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.