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PUBCHEM-ZINC00963117

 MMsINC code: MMs02745399
Type: Neutral
Formula: C23H19ClN2O5S2
SMILES:   Clc1ccc(cc1)C1(OC(=S)N(S(=O)(=O)c2ccccc2)C1C(OCC)=O)c1ccncc1
InChI:   InChI=1/C23H19ClN2O5S2/c1-2-30-21(27)20-23(17-12-14-25-15-13-17,16-8-10-18(24)11-9-16)31-22(32)26(20)33(28,29)19-6-4-3-5-7-19/h3-15,20H,2H2,1H3/t20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.999 g/mol  logS: -6.91202  SlogP: 4.2278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332089  Sterimol/B1: 2.39155  Sterimol/B2: 2.67081  Sterimol/B3: 8.0417
  Sterimol/B4: 10.357  Sterimol/L: 14.86 
 
 Surface and Volume Properties
  Accessible surface: 672.476  Positive charged surface: 331.713  Negative charged surface: 340.762  Volume: 424.75
  Hydrophobic surface: 515.974  Hydrophilic surface: 156.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.