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ASINEX-ZINC05001377

 MMsINC code: MMs00430531
Type: Neutral
Formula: C18H24FN5OS
SMILES:   S(C)c1nnc(n1C)C1CCN(CC1)CC(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C18H24FN5OS/c1-23-17(21-22-18(23)26-2)14-7-9-24(10-8-14)12-16(25)20-11-13-3-5-15(19)6-4-13/h3-6,14H,7-12H2,1-2H3,(H,20,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -3.92766  SlogP: 2.7975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044388  Sterimol/B1: 2.05298  Sterimol/B2: 2.98648  Sterimol/B3: 4.84284
  Sterimol/B4: 5.9245  Sterimol/L: 22.5789 
 
 Surface and Volume Properties
  Accessible surface: 661.409  Positive charged surface: 440.34  Negative charged surface: 221.068  Volume: 354.125
  Hydrophobic surface: 536.511  Hydrophilic surface: 124.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00430532
ASINEX-ZINC05001377