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NCID-ZINC01624335

 MMsINC code: MMs02271399
Type: Ionized
Formula: C14H12NO2S-
SMILES:   S(Cc1ccc(cc1)C(=O)[O-])c1ccc(N)cc1
InChI:   InChI=1/C14H13NO2S/c15-12-5-7-13(8-6-12)18-9-10-1-3-11(4-2-10)14(16)17/h1-8H,9,15H2,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -4.12491  SlogP: 2.191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191737  Sterimol/B1: 2.41813  Sterimol/B2: 2.78142  Sterimol/B3: 3.24609
  Sterimol/B4: 4.9104  Sterimol/L: 16.7229 
 
 Surface and Volume Properties
  Accessible surface: 488.395  Positive charged surface: 249.763  Negative charged surface: 238.633  Volume: 245.625
  Hydrophobic surface: 300.904  Hydrophilic surface: 187.491
 
 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:


MMs02271398
NCID-ZINC01624335