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ENAMINE-ZINC02684939

 MMsINC code: MMs01285591
Type: Neutral
Formula: C9H8N2O8S
SMILES:   S(=O)(=O)(CC(OC)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C9H8N2O8S/c1-19-9(12)5-20(17,18)8-3-2-6(10(13)14)4-7(8)11(15)16/h2-4H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.235 g/mol  logS: -3.5142  SlogP: 0.4497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0531061  Sterimol/B1: 2.28304  Sterimol/B2: 4.09417  Sterimol/B3: 4.56533
  Sterimol/B4: 4.86892  Sterimol/L: 15.1132 
 
 Surface and Volume Properties
  Accessible surface: 459.831  Positive charged surface: 198.711  Negative charged surface: 261.12  Volume: 220
  Hydrophobic surface: 230.552  Hydrophilic surface: 229.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.