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IFLAB-ZINC02461610

 MMsINC code: MMs01991604
Type: Neutral
Formula: C22H16N3OS+
SMILES:   s1cccc1-c1[nH]c2[n+](cccc2)c1NC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H15N3OS/c26-22(17-10-5-8-15-7-1-2-9-16(15)17)24-21-20(18-11-6-14-27-18)23-19-12-3-4-13-25(19)21/h1-14H,(H,24,26)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.456 g/mol  logS: -7.75976  SlogP: 4.8874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064156  Sterimol/B1: 2.43344  Sterimol/B2: 4.54046  Sterimol/B3: 5.60988
  Sterimol/B4: 7.74684  Sterimol/L: 14.3552 
 
 Surface and Volume Properties
  Accessible surface: 611.657  Positive charged surface: 324.361  Negative charged surface: 275.366  Volume: 346.75
  Hydrophobic surface: 539.956  Hydrophilic surface: 71.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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: 0
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Ions/Tautomers related molecules: no related molecules available.