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IFLAB-ZINC04519591

 MMsINC code: MMs02058706
Type: Neutral
Formula: C16H18ClNO3S2
SMILES:   Clc1ccc(S(=O)(=O)C(CNC(=O)CCC)c2sccc2)cc1
InChI:   InChI=1/C16H18ClNO3S2/c1-2-4-16(19)18-11-15(14-5-3-10-22-14)23(20,21)13-8-6-12(17)7-9-13/h3,5-10,15H,2,4,11H2,1H3,(H,18,19)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=48.9097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.909 g/mol  logS: -4.73135  SlogP: 3.9283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058154  Sterimol/B1: 3.70655  Sterimol/B2: 3.94825  Sterimol/B3: 4.25013
  Sterimol/B4: 6.41149  Sterimol/L: 17.8428 
 
 Surface and Volume Properties
  Accessible surface: 590.699  Positive charged surface: 303.522  Negative charged surface: 287.178  Volume: 324.125
  Hydrophobic surface: 485.06  Hydrophilic surface: 105.639
 
 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.