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NCID-ZINC01714116

 MMsINC code: MMs02340451
Type: Neutral
Formula: C8H9NO4S2
SMILES:   S(SCc1ccc([N+](=O)[O-])cc1)(=O)(=O)C
InChI:   InChI=1/C8H9NO4S2/c1-15(12,13)14-6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.295 g/mol  logS: -3.36364  SlogP: 2.054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856624  Sterimol/B1: 2.68529  Sterimol/B2: 3.32693  Sterimol/B3: 4.35926
  Sterimol/B4: 4.86099  Sterimol/L: 12.9252 
 
 Surface and Volume Properties
  Accessible surface: 398.075  Positive charged surface: 160.884  Negative charged surface: 237.192  Volume: 194
  Hydrophobic surface: 216.868  Hydrophilic surface: 181.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.