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PUBCHEM-ZINC00014571

 MMsINC code: MMs02626590
Type: Neutral
Formula: C15H20ClNO3S
SMILES:   Clc1ccc(NC(=S)OC(C)C)cc1C(OCC(C)C)=O
InChI:   InChI=1/C15H20ClNO3S/c1-9(2)8-19-14(18)12-7-11(5-6-13(12)16)17-15(21)20-10(3)4/h5-7,9-10H,8H2,1-4H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=95.1625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.848 g/mol  logS: -5.39994  SlogP: 4.2746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436609  Sterimol/B1: 2.63764  Sterimol/B2: 2.70384  Sterimol/B3: 3.85823
  Sterimol/B4: 9.38189  Sterimol/L: 14.4777 
 
 Surface and Volume Properties
  Accessible surface: 575.395  Positive charged surface: 342.665  Negative charged surface: 232.73  Volume: 306.375
  Hydrophobic surface: 398.337  Hydrophilic surface: 177.058
 
 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.