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PUBCHEM-ZINC05977110

 MMsINC code: MMs03472530
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-/m1/s1

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Potential Energy
Epot(MMFF94)=30.8999 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: 0.15406  Sterimol/B1: 4.54533  Sterimol/B2: 4.85644  Sterimol/B3: 5.30107
  Sterimol/B4: 5.63832  Sterimol/L: 15.0838 
 
 Surface and Volume Properties
  Accessible surface: 596.279  Positive charged surface: 301.096  Negative charged surface: 295.183  Volume: 319.75
  Hydrophobic surface: 419.883  Hydrophilic surface: 176.396
 
 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.