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CHEMDIV-ZINC06887780

 MMsINC code: MMs01054110
Type: Neutral
Formula: C17H16N2O5S2
SMILES:   s1c(ccc1S(=O)(=O)Nc1ccc(cc1)C(OCC)=O)-c1onc(c1)C
InChI:   InChI=1/C17H16N2O5S2/c1-3-23-17(20)12-4-6-13(7-5-12)19-26(21,22)16-9-8-15(25-16)14-10-11(2)18-24-14/h4-10,19H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=71.2411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.456 g/mol  logS: -5.04439  SlogP: 3.68902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823736  Sterimol/B1: 2.29607  Sterimol/B2: 2.69275  Sterimol/B3: 5.42597
  Sterimol/B4: 8.62611  Sterimol/L: 18.4899 
 
 Surface and Volume Properties
  Accessible surface: 639.147  Positive charged surface: 342.267  Negative charged surface: 296.879  Volume: 334.75
  Hydrophobic surface: 468.095  Hydrophilic surface: 171.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.