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ASINEX-ZINC04857948

 MMsINC code: MMs00386066
Type: Neutral
Formula: C16H19FN4OS
SMILES:   s1c(cnc1NC(=O)CN1CCN(CC1)c1ccc(F)cc1)C
InChI:   InChI=1/C16H19FN4OS/c1-12-10-18-16(23-12)19-15(22)11-20-6-8-21(9-7-20)14-4-2-13(17)3-5-14/h2-5,10H,6-9,11H2,1H3,(H,18,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -3.43519  SlogP: 2.35132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365302  Sterimol/B1: 3.02018  Sterimol/B2: 3.14076  Sterimol/B3: 3.76423
  Sterimol/B4: 5.79557  Sterimol/L: 19.3404 
 
 Surface and Volume Properties
  Accessible surface: 582.979  Positive charged surface: 384.204  Negative charged surface: 198.775  Volume: 303.75
  Hydrophobic surface: 506.54  Hydrophilic surface: 76.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00386067
ASINEX-ZINC04857948