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PUBCHEM-ZINC05489463

 MMsINC code: MMs03284513
Type: Neutral
Formula: C15H14N2O5S
SMILES:   S(NC(C(O)c1ccccc1)C(O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H14N2O5S/c18-14(10-6-2-1-3-7-10)13(15(19)20)16-23-12-9-5-4-8-11(12)17(21)22/h1-9,13-14,16,18H,(H,19,20)/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=121.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.352 g/mol  logS: -4.455  SlogP: 2.4738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398896  Sterimol/B1: 3.21817  Sterimol/B2: 4.09944  Sterimol/B3: 4.53503
  Sterimol/B4: 5.03712  Sterimol/L: 16.5392 
 
 Surface and Volume Properties
  Accessible surface: 538.652  Positive charged surface: 258.194  Negative charged surface: 280.459  Volume: 286.25
  Hydrophobic surface: 367.686  Hydrophilic surface: 170.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03284514
PUBCHEM-ZINC05489463