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PUBCHEM-ZINC02931555

 MMsINC code: MMs02961709
Type: Neutral
Formula: C16H16N2O4S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(C2CCCCC2)C1=S
InChI:   InChI=1/C16H16N2O4S2/c19-13-7-6-10(8-12(13)18(21)22)9-14-15(20)17(16(23)24-14)11-4-2-1-3-5-11/h6-9,11,19H,1-5H2/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.446 g/mol  logS: -6.13737  SlogP: 3.8343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823434  Sterimol/B1: 2.34993  Sterimol/B2: 4.263  Sterimol/B3: 5.08062
  Sterimol/B4: 5.75418  Sterimol/L: 15.7993 
 
 Surface and Volume Properties
  Accessible surface: 562.754  Positive charged surface: 285.807  Negative charged surface: 276.946  Volume: 307
  Hydrophobic surface: 329.239  Hydrophilic surface: 233.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.