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PUBCHEM-ZINC02034229

 MMsINC code: MMs02860537
Type: Neutral
Formula: C13H16N2O6S
SMILES:   S(CC)C(Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(CC)C)=O
InChI:   InChI=1/C13H16N2O6S/c1-4-8(3)10-6-9(14(17)18)7-11(15(19)20)12(10)21-13(16)22-5-2/h6-8H,4-5H2,1-3H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.345 g/mol  logS: -6.39268  SlogP: 4.2684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133495  Sterimol/B1: 2.40891  Sterimol/B2: 3.1568  Sterimol/B3: 5.60456
  Sterimol/B4: 8.03616  Sterimol/L: 14.7098 
 
 Surface and Volume Properties
  Accessible surface: 519.996  Positive charged surface: 249.384  Negative charged surface: 270.612  Volume: 281.25
  Hydrophobic surface: 266.607  Hydrophilic surface: 253.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.