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ASINEX-ZINC04860633

 MMsINC code: MMs00387393
Type: Neutral
Formula: C20H24FN5O2S
SMILES:   S(CC(=O)Nc1cc(F)ccc1)c1nnc(n1CCCN(C)C)-c1ccoc1C
InChI:   InChI=1/C20H24FN5O2S/c1-14-17(8-11-28-14)19-23-24-20(26(19)10-5-9-25(2)3)29-13-18(27)22-16-7-4-6-15(21)12-16/h4,6-8,11-12H,5,9-10,13H2,1-3H3,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -6.4893  SlogP: 3.93452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512413  Sterimol/B1: 2.20225  Sterimol/B2: 2.29625  Sterimol/B3: 5.86992
  Sterimol/B4: 10.3309  Sterimol/L: 19.3389 
 
 Surface and Volume Properties
  Accessible surface: 716.553  Positive charged surface: 446.125  Negative charged surface: 270.429  Volume: 389.375
  Hydrophobic surface: 594.645  Hydrophilic surface: 121.908
 
 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


MMs00387394
ASINEX-ZINC04860633