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PUBCHEM-ZINC03019969

 MMsINC code: MMs02980899
Type: Neutral
Formula: C13H19ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)NCCC(=O)NC(CC)C)cc1
InChI:   InChI=1/C13H19ClN2O3S/c1-3-10(2)16-13(17)8-9-15-20(18,19)12-6-4-11(14)5-7-12/h4-7,10,15H,3,8-9H2,1-2H3,(H,16,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=2.18133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.825 g/mol  logS: -2.86783  SlogP: 1.9231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103094  Sterimol/B1: 2.13311  Sterimol/B2: 4.01011  Sterimol/B3: 5.38596
  Sterimol/B4: 6.14814  Sterimol/L: 15.5179 
 
 Surface and Volume Properties
  Accessible surface: 564.158  Positive charged surface: 305.197  Negative charged surface: 258.961  Volume: 283.125
  Hydrophobic surface: 405.945  Hydrophilic surface: 158.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.