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PUBCHEM-ZINC04517674

 MMsINC code: MMs03127428
Type: Neutral
Formula: C10H11N3O4S
SMILES:   S(CC(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)N
InChI:   InChI=1/C10H11N3O4S/c11-9(14)5-18-6-10(15)12-7-1-3-8(4-2-7)13(16)17/h1-4H,5-6H2,(H2,11,14)(H,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.281 g/mol  logS: -3.64764  SlogP: 0.7518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012909  Sterimol/B1: 2.3389  Sterimol/B2: 2.96607  Sterimol/B3: 3.09651
  Sterimol/B4: 4.72776  Sterimol/L: 17.6191 
 
 Surface and Volume Properties
  Accessible surface: 482.751  Positive charged surface: 255.969  Negative charged surface: 226.782  Volume: 224.375
  Hydrophobic surface: 217.4  Hydrophilic surface: 265.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.