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ENAMINE-ZINC00944550

 MMsINC code: MMs01236311
Type: Neutral
Formula: C18H14ClNO4S
SMILES:   ClC1=C\C(=N/S(=O)(=O)c2ccc(OCC)cc2)\c2c(cccc2)C1=O
InChI:   InChI=1/C18H14ClNO4S/c1-2-24-12-7-9-13(10-8-12)25(22,23)20-17-11-16(19)18(21)15-6-4-3-5-14(15)17/h3-11H,2H2,1H3/b20-17+

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Potential Energy
Epot(MMFF94)=76.0969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.832 g/mol  logS: -5.9995  SlogP: 3.6912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0484785  Sterimol/B1: 2.91875  Sterimol/B2: 4.29679  Sterimol/B3: 4.46313
  Sterimol/B4: 6.88128  Sterimol/L: 17.5792 
 
 Surface and Volume Properties
  Accessible surface: 605.948  Positive charged surface: 288.523  Negative charged surface: 317.425  Volume: 318.125
  Hydrophobic surface: 479.015  Hydrophilic surface: 126.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.