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PUBCHEM-ZINC00021052

 MMsINC code: MMs02626817
Type: Neutral
Formula: C15H20ClNO3S
SMILES:   Clc1ccc(NC(=S)OC(CC)C)cc1C(OC(C)C)=O
InChI:   InChI=1/C15H20ClNO3S/c1-5-10(4)20-15(21)17-11-6-7-13(16)12(8-11)14(18)19-9(2)3/h6-10H,5H2,1-4H3,(H,17,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=93.9342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.848 g/mol  logS: -5.52538  SlogP: 4.4171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644819  Sterimol/B1: 2.55883  Sterimol/B2: 4.45733  Sterimol/B3: 4.80544
  Sterimol/B4: 6.5064  Sterimol/L: 14.8477 
 
 Surface and Volume Properties
  Accessible surface: 582.893  Positive charged surface: 346.318  Negative charged surface: 236.575  Volume: 308.5
  Hydrophobic surface: 413.139  Hydrophilic surface: 169.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.