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PUBCHEM-ZINC05489463

 MMsINC code: MMs03284514
Type: Ionized
Formula: C15H13N2O5S-
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)/p-1/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=77.1691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.344 g/mol  logS: -4.71545  SlogP: 1.1391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512099  Sterimol/B1: 3.39512  Sterimol/B2: 3.66401  Sterimol/B3: 3.78234
  Sterimol/B4: 5.61232  Sterimol/L: 16.064 
 
 Surface and Volume Properties
  Accessible surface: 533.026  Positive charged surface: 221.119  Negative charged surface: 311.907  Volume: 287.875
  Hydrophobic surface: 371.852  Hydrophilic surface: 161.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03284513
PUBCHEM-ZINC05489463