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NCID-ZINC01492840

 MMsINC code: MMs02218713
Type: Neutral
Formula: C5H10N2O5S
SMILES:   S(=O)(=O)(N1CCOCC1)C[N+](=O)[O-]
InChI:   InChI=1/C5H10N2O5S/c8-7(9)5-13(10,11)6-1-3-12-4-2-6/h1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.21 g/mol  logS: -0.23227  SlogP: -1.1174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.254526  Sterimol/B1: 2.32013  Sterimol/B2: 2.86776  Sterimol/B3: 3.94977
  Sterimol/B4: 4.84411  Sterimol/L: 10.4761 
 
 Surface and Volume Properties
  Accessible surface: 351.854  Positive charged surface: 206.024  Negative charged surface: 145.831  Volume: 159.125
  Hydrophobic surface: 199.036  Hydrophilic surface: 152.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.