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PUBCHEM-ZINC01906332

 MMsINC code: MMs02829208
Type: Neutral
Formula: C13H18ClNO3S
SMILES:   ClCCCC(=O)Nc1sc(cc1C(OCC)=O)CC
InChI:   InChI=1/C13H18ClNO3S/c1-3-9-8-10(13(17)18-4-2)12(19-9)15-11(16)6-5-7-14/h8H,3-7H2,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=32.3119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.81 g/mol  logS: -3.62505  SlogP: 3.44467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.032385  Sterimol/B1: 2.05861  Sterimol/B2: 2.42552  Sterimol/B3: 3.43668
  Sterimol/B4: 10.0605  Sterimol/L: 16.3868 
 
 Surface and Volume Properties
  Accessible surface: 566.005  Positive charged surface: 361.123  Negative charged surface: 204.881  Volume: 276.625
  Hydrophobic surface: 382.961  Hydrophilic surface: 183.044
 
 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.