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ENAMINE-ZINC03570836

 MMsINC code: MMs01513712
Type: Neutral
Formula: C22H24ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C2CC(=O)N(CCc3ccccc3)C2=O)cc1
InChI:   InChI=1/C22H24ClN3O4S/c23-18-6-8-19(9-7-18)31(29,30)25-14-12-24(13-15-25)20-16-21(27)26(22(20)28)11-10-17-4-2-1-3-5-17/h1-9,20H,10-16H2/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=77.3378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.97 g/mol  logS: -4.39348  SlogP: 2.01647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688516  Sterimol/B1: 2.50438  Sterimol/B2: 4.02406  Sterimol/B3: 4.21533
  Sterimol/B4: 7.58245  Sterimol/L: 22.0056 
 
 Surface and Volume Properties
  Accessible surface: 712.942  Positive charged surface: 378.616  Negative charged surface: 334.327  Volume: 411.25
  Hydrophobic surface: 597.488  Hydrophilic surface: 115.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.