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IBS-ZINC02264080

 MMsINC code: MMs01818378
Type: Ionized
Formula: C18H14N3O3S-
SMILES:   S(CC(=O)Nc1ccc(cc1)C(=O)[O-])c1nc(c2c(n1)cccc2)C
InChI:   InChI=1/C18H15N3O3S/c1-11-14-4-2-3-5-15(14)21-18(19-11)25-10-16(22)20-13-8-6-12(7-9-13)17(23)24/h2-9H,10H2,1H3,(H,20,22)(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.394 g/mol  logS: -6.29723  SlogP: 2.03252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411018  Sterimol/B1: 2.43911  Sterimol/B2: 3.55763  Sterimol/B3: 4.41413
  Sterimol/B4: 7.73668  Sterimol/L: 19.7375 
 
 Surface and Volume Properties
  Accessible surface: 601.616  Positive charged surface: 294.588  Negative charged surface: 301.894  Volume: 319.5
  Hydrophobic surface: 402.02  Hydrophilic surface: 199.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01818377
IBS-ZINC02264080