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ENAMINE-ZINC03456998

 MMsINC code: MMs01454651
Type: Neutral
Formula: C20H16ClNO5S2
SMILES:   Clc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1C(OCC(=O)c1sccc1)=O
InChI:   InChI=1/C20H16ClNO5S2/c1-22(14-6-3-2-4-7-14)29(25,26)15-9-10-17(21)16(12-15)20(24)27-13-18(23)19-8-5-11-28-19/h2-12H,13H2,1H3

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Potential Energy
Epot(MMFF94)=95.2712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.935 g/mol  logS: -6.14424  SlogP: 4.2663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347837  Sterimol/B1: 2.45152  Sterimol/B2: 3.11864  Sterimol/B3: 4.36819
  Sterimol/B4: 8.92151  Sterimol/L: 20.0294 
 
 Surface and Volume Properties
  Accessible surface: 678.055  Positive charged surface: 307.62  Negative charged surface: 370.435  Volume: 376.75
  Hydrophobic surface: 555.753  Hydrophilic surface: 122.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.