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PUBCHEM-ZINC00021050

 MMsINC code: MMs02626815
Type: Neutral
Formula: C16H20ClNO3S
SMILES:   Clc1ccc(NC(=S)OC(C)C)cc1C(OC1CCCC1)=O
InChI:   InChI=1/C16H20ClNO3S/c1-10(2)20-16(22)18-11-7-8-14(17)13(9-11)15(19)21-12-5-3-4-6-12/h7-10,12H,3-6H2,1-2H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=101.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.859 g/mol  logS: -5.62511  SlogP: 4.5612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495869  Sterimol/B1: 2.42328  Sterimol/B2: 2.78872  Sterimol/B3: 3.99479
  Sterimol/B4: 9.65107  Sterimol/L: 15.2842 
 
 Surface and Volume Properties
  Accessible surface: 594.084  Positive charged surface: 363.676  Negative charged surface: 230.408  Volume: 314.375
  Hydrophobic surface: 460.093  Hydrophilic surface: 133.991
 
 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.