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PUBCHEM-ZINC00998111

 MMsINC code: MMs02752809
Type: Ionized
Formula: C12H11N2O5S-
SMILES:   S1CC(N(C(=O)C)C1c1ccccc1[N+](=O)[O-])C(=O)[O-]
InChI:   InChI=1/C12H12N2O5S/c1-7(15)13-10(12(16)17)6-20-11(13)8-4-2-3-5-9(8)14(18)19/h2-5,10-11H,6H2,1H3,(H,16,17)/p-1/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.295 g/mol  logS: -3.50035  SlogP: 0.4027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304826  Sterimol/B1: 2.49882  Sterimol/B2: 3.79957  Sterimol/B3: 5.39307
  Sterimol/B4: 6.94275  Sterimol/L: 11.365 
 
 Surface and Volume Properties
  Accessible surface: 452.517  Positive charged surface: 196.209  Negative charged surface: 256.308  Volume: 246
  Hydrophobic surface: 255.884  Hydrophilic surface: 196.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02752808
PUBCHEM-ZINC00998111