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IFLAB-ZINC04269377

 MMsINC code: MMs02032255
Type: Neutral
Formula: C18H16ClNO2S
SMILES:   Clc1c2c(cccc2)c(S(=O)(=O)NCCc2ccccc2)cc1
InChI:   InChI=1/C18H16ClNO2S/c19-17-10-11-18(16-9-5-4-8-15(16)17)23(21,22)20-13-12-14-6-2-1-3-7-14/h1-11,20H,12-13H2

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Potential Energy
Epot(MMFF94)=52.9524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.85 g/mol  logS: -5.6644  SlogP: 4.01417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208091  Sterimol/B1: 3.05808  Sterimol/B2: 4.88822  Sterimol/B3: 5.07109
  Sterimol/B4: 6.6569  Sterimol/L: 14.0854 
 
 Surface and Volume Properties
  Accessible surface: 561.259  Positive charged surface: 260.043  Negative charged surface: 293.189  Volume: 310.875
  Hydrophobic surface: 488.187  Hydrophilic surface: 73.072
 
 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.