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ENAMINE-ZINC03168157

 MMsINC code: MMs01293329
Type: Ionized
Formula: C10H8NO6S-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.241 g/mol  logS: -3.83453  SlogP: 0.2234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.060378  Sterimol/B1: 2.51705  Sterimol/B2: 3.64384  Sterimol/B3: 4.46125
  Sterimol/B4: 5.38884  Sterimol/L: 14.431 
 
 Surface and Volume Properties
  Accessible surface: 455.223  Positive charged surface: 204.28  Negative charged surface: 250.944  Volume: 217.75
  Hydrophobic surface: 216.859  Hydrophilic surface: 238.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01293328
ENAMINE-ZINC03168157