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PUBCHEM-ZINC05917536

 MMsINC code: MMs03443040
Type: Neutral
Formula: C9H11N3O5S
SMILES:   S(=O)(=O)(NNC(=O)C(=O)N)c1ccc(OC)cc1
InChI:   InChI=1/C9H11N3O5S/c1-17-6-2-4-7(5-3-6)18(15,16)12-11-9(14)8(10)13/h2-5,12H,1H3,(H2,10,13)(H,11,14)

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Potential Energy
Epot(MMFF94)=86.7499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.269 g/mol  logS: -2.11893  SlogP: -1.51  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058097  Sterimol/B1: 2.25145  Sterimol/B2: 2.93894  Sterimol/B3: 3.99406
  Sterimol/B4: 7.21891  Sterimol/L: 14.0905 
 
 Surface and Volume Properties
  Accessible surface: 467.205  Positive charged surface: 269.429  Negative charged surface: 197.776  Volume: 219
  Hydrophobic surface: 210.849  Hydrophilic surface: 256.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.