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ENAMINE-ZINC05702819

 MMsINC code: MMs01635927
Type: Neutral
Formula: C12H15NO4S2
SMILES:   S(c1ccc(S(=O)(=O)C)cc1[N+](=O)[O-])C1CCCC1
InChI:   InChI=1/C12H15NO4S2/c1-19(16,17)10-6-7-12(11(8-10)13(14)15)18-9-4-2-3-5-9/h6-9H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.387 g/mol  logS: -4.29312  SlogP: 3.033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646807  Sterimol/B1: 2.46511  Sterimol/B2: 2.9773  Sterimol/B3: 4.2462
  Sterimol/B4: 6.78058  Sterimol/L: 14.454 
 
 Surface and Volume Properties
  Accessible surface: 488.479  Positive charged surface: 250.257  Negative charged surface: 238.223  Volume: 251.625
  Hydrophobic surface: 328.54  Hydrophilic surface: 159.939
 
 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.