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ENAMINE-ZINC03168157

 MMsINC code: MMs01293328
Type: Neutral
Formula: C10H9NO6S
SMILES:   S(CC(OC)=O)c1ccc(cc1[N+](=O)[O-])C(O)=O
InChI:   InChI=1/C10H9NO6S/c1-17-9(12)5-18-8-3-2-6(10(13)14)4-7(8)11(15)16/h2-4H,5H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=75.7099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.249 g/mol  logS: -3.57408  SlogP: 1.5581  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00859017  Sterimol/B1: 2.37483  Sterimol/B2: 2.37654  Sterimol/B3: 3.46718
  Sterimol/B4: 6.04495  Sterimol/L: 15.2122 
 
 Surface and Volume Properties
  Accessible surface: 460.328  Positive charged surface: 248.982  Negative charged surface: 211.347  Volume: 217
  Hydrophobic surface: 224.095  Hydrophilic surface: 236.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01293329
ENAMINE-ZINC03168157