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NCID-ZINC05437632

 MMsINC code: MMs02462124
Type: Neutral
Formula: C8H9N3O5S
SMILES:   S(=O)(=O)(NC(=O)NC)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C8H9N3O5S/c1-9-8(12)10-17(15,16)7-4-2-3-6(5-7)11(13)14/h2-5H,1H3,(H2,9,10,12)

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Potential Energy
Epot(MMFF94)=-20.7656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.242 g/mol  logS: -2.44151  SlogP: 0.2125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149079  Sterimol/B1: 2.69676  Sterimol/B2: 3.34576  Sterimol/B3: 4.94784
  Sterimol/B4: 6.3915  Sterimol/L: 11.6171 
 
 Surface and Volume Properties
  Accessible surface: 423.246  Positive charged surface: 216.3  Negative charged surface: 206.946  Volume: 198.625
  Hydrophobic surface: 213.737  Hydrophilic surface: 209.509
 
 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: no related molecules available.