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PUBCHEM-ZINC06199278

 MMsINC code: MMs03606873
Type: Neutral
Formula: C21H23N4O2S+
SMILES:   s1cccc1\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NCCC[n+]1cc[nH]c1
InChI:   InChI=1/C21H22N4O2S/c1-16-5-7-17(8-6-16)20(26)24-19(14-18-4-2-13-28-18)21(27)23-9-3-11-25-12-10-22-15-25/h2,4-8,10,12-15H,3,9,11H2,1H3,(H2,23,24,26,27)/p+1/b19-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -4.79339  SlogP: 2.91592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049925  Sterimol/B1: 2.85003  Sterimol/B2: 4.30385  Sterimol/B3: 4.43707
  Sterimol/B4: 10.1795  Sterimol/L: 18.0919 
 
 Surface and Volume Properties
  Accessible surface: 696.916  Positive charged surface: 473.758  Negative charged surface: 223.157  Volume: 379
  Hydrophobic surface: 530.107  Hydrophilic surface: 166.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.