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PUBCHEM-ZINC06886539

 MMsINC code: MMs03890799
Type: Neutral
Formula: C24H17ClN2O6S
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C\1/SC(=O)N(CC(=O)Nc2cc(ccc2)
C)C/1=O
InChI:   InChI=1/C24H17ClN2O6S/c1-13-3-2-4-15(9-13)26-21(28)12-27-22(29)20(34-24(27)32)11-16-6-8-19(33-16)14-5-7-18(25)17(10-14)23(30)31/h2-11H,12H2,1H3,(H,26,28)(H,30,31)/b20-11+

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Potential Energy
Epot(MMFF94)=104.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.927 g/mol  logS: -8.30546  SlogP: 5.28162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956258  Sterimol/B1: 4.26225  Sterimol/B2: 4.71486  Sterimol/B3: 6.34617
  Sterimol/B4: 8.49104  Sterimol/L: 17.1935 
 
 Surface and Volume Properties
  Accessible surface: 721.083  Positive charged surface: 353.796  Negative charged surface: 367.287  Volume: 420.25
  Hydrophobic surface: 513.806  Hydrophilic surface: 207.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03890800
PUBCHEM-ZINC06886539