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IFLAB-ZINC00125875

 MMsINC code: MMs01974482
Type: Neutral
Formula: C11H14N2O6S
SMILES:   S(=O)(=O)(NC(C(C)C)C(O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H14N2O6S/c1-7(2)10(11(14)15)12-20(18,19)9-6-4-3-5-8(9)13(16)17/h3-7,10,12H,1-2H3,(H,14,15)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=53.3712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.307 g/mol  logS: -2.73968  SlogP: 0.9823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266547  Sterimol/B1: 2.85816  Sterimol/B2: 3.92951  Sterimol/B3: 4.51986
  Sterimol/B4: 5.94633  Sterimol/L: 12.2462 
 
 Surface and Volume Properties
  Accessible surface: 449.224  Positive charged surface: 229.878  Negative charged surface: 219.346  Volume: 245.375
  Hydrophobic surface: 239.586  Hydrophilic surface: 209.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01974483
IFLAB-ZINC00125875