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NCID-ZINC01624328

 MMsINC code: MMs02271387
Type: Ionized
Formula: C14H11N2O4S-
SMILES:   S(Cc1ccc(cc1[N+](=O)[O-])C(=O)[O-])c1ccc(N)cc1
InChI:   InChI=1/C14H12N2O4S/c15-11-3-5-12(6-4-11)21-8-10-2-1-9(14(17)18)7-13(10)16(19)20/h1-7H,8,15H2,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.318 g/mol  logS: -4.91514  SlogP: 2.0992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303937  Sterimol/B1: 2.75489  Sterimol/B2: 3.71521  Sterimol/B3: 4.14912
  Sterimol/B4: 4.82484  Sterimol/L: 16.7858 
 
 Surface and Volume Properties
  Accessible surface: 515.487  Positive charged surface: 229.808  Negative charged surface: 285.679  Volume: 262.375
  Hydrophobic surface: 262.727  Hydrophilic surface: 252.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs02271386
NCID-ZINC01624328