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FDA-ZINC00001717

 MMsINC code: MMs01724906
Type: Ionized
Formula: C15H12NO2S-
SMILES:   S1c2c(N(c3c1cccc3)C)cc(cc2)CC(=O)[O-]
InChI:   InChI=1/C15H13NO2S/c1-16-11-4-2-3-5-13(11)19-14-7-6-10(8-12(14)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.332 g/mol  logS: -4.03152  SlogP: 2.21147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338148  Sterimol/B1: 2.04853  Sterimol/B2: 2.50595  Sterimol/B3: 3.51614
  Sterimol/B4: 7.01945  Sterimol/L: 14.5965 
 
 Surface and Volume Properties
  Accessible surface: 474.104  Positive charged surface: 250.711  Negative charged surface: 223.394  Volume: 250.25
  Hydrophobic surface: 350.822  Hydrophilic surface: 123.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01724905
FDA-ZINC00001717