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PUBCHEM-ZINC04704592

 MMsINC code: MMs03161266
Type: Neutral
Formula: C13H18N2O5S
SMILES:   S(=O)(=O)(CC(N1CCOCC1)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H18N2O5S/c1-11(14-6-8-20-9-7-14)10-21(18,19)13-4-2-12(3-5-13)15(16)17/h2-5,11H,6-10H2,1H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=88.6466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.362 g/mol  logS: -2.83238  SlogP: 1.0892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896116  Sterimol/B1: 2.31329  Sterimol/B2: 2.40502  Sterimol/B3: 5.26442
  Sterimol/B4: 6.21566  Sterimol/L: 15.8464 
 
 Surface and Volume Properties
  Accessible surface: 506.148  Positive charged surface: 290.996  Negative charged surface: 215.153  Volume: 271
  Hydrophobic surface: 349.357  Hydrophilic surface: 156.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs03161267
PUBCHEM-ZINC04704592