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ASINEX-ZINC05001489

 MMsINC code: MMs00430717
Type: Neutral
Formula: C18H24FN5OS
SMILES:   S(C)c1nnc(n1C)C1CCCN(C1)CC(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C18H24FN5OS/c1-23-17(21-22-18(23)26-2)14-4-3-9-24(11-14)12-16(25)20-10-13-5-7-15(19)8-6-13/h5-8,14H,3-4,9-12H2,1-2H3,(H,20,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3368 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: 0.0564495  Sterimol/B1: 1.969  Sterimol/B2: 4.03189  Sterimol/B3: 5.73497
  Sterimol/B4: 5.81606  Sterimol/L: 21.0804 
 
 Surface and Volume Properties
  Accessible surface: 663.878  Positive charged surface: 433.703  Negative charged surface: 230.175  Volume: 355.75
  Hydrophobic surface: 538.891  Hydrophilic surface: 124.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs00430718
ASINEX-ZINC05001489