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PUBCHEM-ZINC05390777

 MMsINC code: MMs03255820
Type: Neutral
Formula: C10H11N3O6S
SMILES:   S1(=O)(=O)CC(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChI:   InChI=1/C10H11N3O6S/c14-12(15)8-1-2-9(10(5-8)13(16)17)11-7-3-4-20(18,19)6-7/h1-2,5,7,11H,3-4,6H2/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.279 g/mol  logS: -3.22358  SlogP: 1.102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751369  Sterimol/B1: 2.73874  Sterimol/B2: 3.13792  Sterimol/B3: 3.98783
  Sterimol/B4: 6.77585  Sterimol/L: 13.9573 
 
 Surface and Volume Properties
  Accessible surface: 466.553  Positive charged surface: 179.399  Negative charged surface: 287.154  Volume: 228.75
  Hydrophobic surface: 228.124  Hydrophilic surface: 238.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.