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SIAL-ZINC04566366

 MMsINC code: MMs03923368
Type: Neutral
Formula: C16H17ClN2O5S2
SMILES:   ClCC(S(=NS(=O)(=O)c1ccccc1)c1cc([N+](=O)[O-])ccc1)OCC
InChI:   InChI=1/C16H17ClN2O5S2/c1-2-24-16(12-17)25(14-8-6-7-13(11-14)19(20)21)18-26(22,23)15-9-4-3-5-10-15/h3-11,16H,2,12H2,1H3/t16-,25+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.906 g/mol  logS: -6.23326  SlogP: 3.851  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145226  Sterimol/B1: 2.25962  Sterimol/B2: 3.0283  Sterimol/B3: 5.54332
  Sterimol/B4: 9.79051  Sterimol/L: 14.0754 
 
 Surface and Volume Properties
  Accessible surface: 611.541  Positive charged surface: 278.402  Negative charged surface: 333.139  Volume: 342.75
  Hydrophobic surface: 402.974  Hydrophilic surface: 208.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 1
  Chiral centers: 1
 
 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.