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PUBCHEM-ZINC05529209

 MMsINC code: MMs03299117
Type: Neutral
Formula: C12H16N2O5S
SMILES:   S(Oc1ccccc1[N+](=O)[O-])(=O)(=O)N1CC(CCC1)C
InChI:   InChI=1/C12H16N2O5S/c1-10-5-4-8-13(9-10)20(17,18)19-12-7-3-2-6-11(12)14(15)16/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.335 g/mol  logS: -3.17737  SlogP: 1.9503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148608  Sterimol/B1: 2.17178  Sterimol/B2: 2.30688  Sterimol/B3: 4.65452
  Sterimol/B4: 7.11291  Sterimol/L: 12.7384 
 
 Surface and Volume Properties
  Accessible surface: 467.456  Positive charged surface: 255.829  Negative charged surface: 211.627  Volume: 252.625
  Hydrophobic surface: 321.84  Hydrophilic surface: 145.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.