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CHEMDIV-ZINC06737156

 MMsINC code: MMs01005329
Type: Neutral
Formula: C19H19FN4OS
SMILES:   s1c2nc3CCN(Cc3cc2c(N)c1C(=O)Nc1ccc(F)cc1)CC
InChI:   InChI=1/C19H19FN4OS/c1-2-24-8-7-15-11(10-24)9-14-16(21)17(26-19(14)23-15)18(25)22-13-5-3-12(20)4-6-13/h3-6,9H,2,7-8,10,21H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.452 g/mol  logS: -5.06589  SlogP: 3.91427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150958  Sterimol/B1: 2.27973  Sterimol/B2: 2.55848  Sterimol/B3: 3.61878
  Sterimol/B4: 6.41508  Sterimol/L: 20.2115 
 
 Surface and Volume Properties
  Accessible surface: 609.591  Positive charged surface: 372.02  Negative charged surface: 232.712  Volume: 334.375
  Hydrophobic surface: 484.582  Hydrophilic surface: 125.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01005330
CHEMDIV-ZINC06737156