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PUBCHEM-ZINC04664368

 MMsINC code: MMs03149734
Type: Neutral
Formula: C16H17ClN2O4S2
SMILES:   Clc1ccc(cc1)CSCCNS(=O)(=O)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C16H17ClN2O4S2/c1-12-2-7-15(10-16(12)19(20)21)25(22,23)18-8-9-24-11-13-3-5-14(17)6-4-13/h2-7,10,18H,8-9,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.907 g/mol  logS: -5.66763  SlogP: 4.03472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661846  Sterimol/B1: 2.63551  Sterimol/B2: 2.86807  Sterimol/B3: 4.70039
  Sterimol/B4: 7.84747  Sterimol/L: 18.4545 
 
 Surface and Volume Properties
  Accessible surface: 644.224  Positive charged surface: 289.214  Negative charged surface: 355.009  Volume: 336.75
  Hydrophobic surface: 452.887  Hydrophilic surface: 191.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.