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PUBCHEM-ZINC05977128

 MMsINC code: MMs03472550
Type: Neutral
Formula: C14H20ClNO4S2
SMILES:   Clc1ccc(S(=O)(=O)NC(CCSC)C(OC(C)C)=O)cc1
InChI:   InChI=1/C14H20ClNO4S2/c1-10(2)20-14(17)13(8-9-21-3)16-22(18,19)12-6-4-11(15)5-7-12/h4-7,10,13,16H,8-9H2,1-3H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=27.8541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.902 g/mol  logS: -4.21339  SlogP: 2.6916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131583  Sterimol/B1: 3.75266  Sterimol/B2: 3.98861  Sterimol/B3: 4.00937
  Sterimol/B4: 7.78815  Sterimol/L: 15.9845 
 
 Surface and Volume Properties
  Accessible surface: 594.448  Positive charged surface: 303.895  Negative charged surface: 290.553  Volume: 318.5
  Hydrophobic surface: 426.661  Hydrophilic surface: 167.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.