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PUBCHEM-ZINC03672898

 MMsINC code: MMs03037748
Type: Neutral
Formula: C13H15ClN2O3S
SMILES:   Clc1[nH]c2c(cc(S(=O)(=O)N(CC)CC)cc2)c1C=O
InChI:   InChI=1/C13H15ClN2O3S/c1-3-16(4-2)20(18,19)9-5-6-12-10(7-9)11(8-17)13(14)15-12/h5-8,15H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=26.6254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.793 g/mol  logS: -3.29442  SlogP: 2.6643  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0951023  Sterimol/B1: 2.3895  Sterimol/B2: 2.55378  Sterimol/B3: 5.34272
  Sterimol/B4: 6.81965  Sterimol/L: 14.9226 
 
 Surface and Volume Properties
  Accessible surface: 499.865  Positive charged surface: 250.118  Negative charged surface: 245.416  Volume: 269.125
  Hydrophobic surface: 328.502  Hydrophilic surface: 171.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.