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ENAMINE-ZINC04930350

 MMsINC code: MMs01565824
Type: Neutral
Formula: C16H17ClN2O5S2
SMILES:   ClCC(S(=NS(=O)(=O)c1ccccc1)c1ccccc1[N+](=O)[O-])OCC
InChI:   InChI=1/C16H17ClN2O5S2/c1-2-24-16(12-17)25(15-11-7-6-10-14(15)19(20)21)18-26(22,23)13-8-4-3-5-9-13/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)=208.933 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: 0.185  Sterimol/B1: 2.2505  Sterimol/B2: 5.13152  Sterimol/B3: 5.86963
  Sterimol/B4: 6.13355  Sterimol/L: 14.1338 
 
 Surface and Volume Properties
  Accessible surface: 568.282  Positive charged surface: 262.468  Negative charged surface: 305.814  Volume: 336
  Hydrophobic surface: 398.667  Hydrophilic surface: 169.615
 
 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.