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ENAMINE-ZINC06906181

 MMsINC code: MMs01712299
Type: Neutral
Formula: C19H24FN4S+
SMILES:   s1c2c(ncnc2NCCC[NH2+]C(C)(C)C)cc1-c1ccc(F)cc1
InChI:   InChI=1/C19H23FN4S/c1-19(2,3)24-10-4-9-21-18-17-15(22-12-23-18)11-16(25-17)13-5-7-14(20)8-6-13/h5-8,11-12,24H,4,9-10H2,1-3H3,(H,21,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.493 g/mol  logS: -5.4808  SlogP: 3.6613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295978  Sterimol/B1: 2.36612  Sterimol/B2: 4.82716  Sterimol/B3: 4.93155
  Sterimol/B4: 6.50753  Sterimol/L: 19.7704 
 
 Surface and Volume Properties
  Accessible surface: 655.288  Positive charged surface: 430.832  Negative charged surface: 224.456  Volume: 353.75
  Hydrophobic surface: 498.414  Hydrophilic surface: 156.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01712300
ENAMINE-ZINC06906181