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PUBCHEM-ZINC05750106

 MMsINC code: MMs03370176
Type: Neutral
Formula: C9H13N3O4S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1C)N(C)C
InChI:   InChI=1/C9H13N3O4S/c1-7-6-8(12(13)14)4-5-9(7)10-17(15,16)11(2)3/h4-6,10H,1-3H3

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Potential Energy
Epot(MMFF94)=28.0106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.286 g/mol  logS: -1.94643  SlogP: 1.12152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185998  Sterimol/B1: 2.1242  Sterimol/B2: 3.48055  Sterimol/B3: 4.01016
  Sterimol/B4: 6.71192  Sterimol/L: 12.5038 
 
 Surface and Volume Properties
  Accessible surface: 428.429  Positive charged surface: 240.738  Negative charged surface: 187.691  Volume: 215.125
  Hydrophobic surface: 272.573  Hydrophilic surface: 155.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.