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IFLAB-ZINC04519601

 MMsINC code: MMs02058715
Type: Neutral
Formula: C16H16ClNO5S2
SMILES:   Clc1ccc(S(=O)(=O)C(CNC(=O)C(OCC)=O)c2sccc2)cc1
InChI:   InChI=1/C16H16ClNO5S2/c1-2-23-16(20)15(19)18-10-14(13-4-3-9-24-13)25(21,22)12-7-5-11(17)6-8-12/h3-9,14H,2,10H2,1H3,(H,18,19)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=77.9538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.891 g/mol  logS: -4.74238  SlogP: 2.6913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465986  Sterimol/B1: 3.793  Sterimol/B2: 3.87858  Sterimol/B3: 5.16752
  Sterimol/B4: 5.77119  Sterimol/L: 18.5633 
 
 Surface and Volume Properties
  Accessible surface: 619.138  Positive charged surface: 303.361  Negative charged surface: 315.777  Volume: 335.5
  Hydrophobic surface: 464.086  Hydrophilic surface: 155.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.