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ENAMINE-ZINC07004380

 MMsINC code: MMs01718840
Type: Neutral
Formula: C19H22FN4S+
SMILES:   s1c2c(ncnc2NCC2[NH+](CCC2)CC)cc1-c1ccc(F)cc1
InChI:   InChI=1/C19H21FN4S/c1-2-24-9-3-4-15(24)11-21-19-18-16(22-12-23-19)10-17(25-18)13-5-7-14(20)8-6-13/h5-8,10,12,15H,2-4,9,11H2,1H3,(H,21,22,23)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.477 g/mol  logS: -5.30794  SlogP: 2.9765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885428  Sterimol/B1: 2.27965  Sterimol/B2: 2.49066  Sterimol/B3: 5.47516
  Sterimol/B4: 6.37512  Sterimol/L: 18.0881 
 
 Surface and Volume Properties
  Accessible surface: 595.34  Positive charged surface: 388.127  Negative charged surface: 207.212  Volume: 339.75
  Hydrophobic surface: 493.558  Hydrophilic surface: 101.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01718841
ENAMINE-ZINC07004380