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NCID-ZINC01717096

 MMsINC code: MMs02342627
Type: Neutral
Formula: C20H19NO4S2
SMILES:   s1cc(-c2ccccc2)c(C(OCC)=O)c1NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C20H19NO4S2/c1-3-25-20(22)18-17(15-7-5-4-6-8-15)13-26-19(18)21-27(23,24)16-11-9-14(2)10-12-16/h4-13,21H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=74.9733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -6.62097  SlogP: 4.70102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167781  Sterimol/B1: 2.38307  Sterimol/B2: 2.40487  Sterimol/B3: 7.22617
  Sterimol/B4: 8.41247  Sterimol/L: 16.2814 
 
 Surface and Volume Properties
  Accessible surface: 648.747  Positive charged surface: 341.505  Negative charged surface: 307.242  Volume: 356.5
  Hydrophobic surface: 525.472  Hydrophilic surface: 123.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.