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ASINEX-ZINC04860611

 MMsINC code: MMs00387384
Type: Neutral
Formula: C20H21FN4O3S
SMILES:   S(CC(=O)Nc1cc(F)ccc1)c1nnc(n1CC1OCCC1)-c1ccoc1C
InChI:   InChI=1/C20H21FN4O3S/c1-13-17(7-9-27-13)19-23-24-20(25(19)11-16-6-3-8-28-16)29-12-18(26)22-15-5-2-4-14(21)10-15/h2,4-5,7,9-10,16H,3,6,8,11-12H2,1H3,(H,22,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -7.08466  SlogP: 4.16182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054511  Sterimol/B1: 2.17986  Sterimol/B2: 2.22087  Sterimol/B3: 5.91466
  Sterimol/B4: 8.88156  Sterimol/L: 19.4249 
 
 Surface and Volume Properties
  Accessible surface: 692.471  Positive charged surface: 407.118  Negative charged surface: 285.353  Volume: 374.75
  Hydrophobic surface: 573.467  Hydrophilic surface: 119.004
 
 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: no related molecules available.