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NCID-ZINC01624329

 MMsINC code: MMs02271389
Type: Ionized
Formula: C15H9NO6S-2
SMILES:   S(Cc1ccc(cc1[N+](=O)[O-])C(=O)[O-])c1ccccc1C(=O)[O-]
InChI:   InChI=1/C15H11NO6S/c17-14(18)9-5-6-10(12(7-9)16(21)22)8-23-13-4-2-1-3-11(13)15(19)20/h1-7H,8H2,(H,17,18)(H,19,20)/p-2

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Potential Energy
Epot(MMFF94)=76.0094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.304 g/mol  logS: -5.42411  SlogP: 0.8805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323219  Sterimol/B1: 3.28472  Sterimol/B2: 3.53838  Sterimol/B3: 3.57878
  Sterimol/B4: 6.01897  Sterimol/L: 15.4316 
 
 Surface and Volume Properties
  Accessible surface: 500.736  Positive charged surface: 179.92  Negative charged surface: 320.816  Volume: 274.625
  Hydrophobic surface: 246.322  Hydrophilic surface: 254.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs02271388
NCID-ZINC01624329