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ASINEX-ZINC01351213

 MMsINC code: MMs00243001
Type: Neutral
Formula: C21H26FN3O5S2
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1F)c1ccc(S(=O)(=O)N(CC)CC)cc
1
InChI:   InChI=1/C21H26FN3O5S2/c1-3-24(4-2)31(27,28)17-9-11-18(12-10-17)32(29,30)25-15-13-23(14-16-25)21(26)19-7-5-6-8-20(19)22/h5-12H,3-4,13-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.585 g/mol  logS: -4.14472  SlogP: 2.0029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517778  Sterimol/B1: 3.018  Sterimol/B2: 4.16214  Sterimol/B3: 4.70394
  Sterimol/B4: 6.52242  Sterimol/L: 19.7417 
 
 Surface and Volume Properties
  Accessible surface: 712.884  Positive charged surface: 407.835  Negative charged surface: 305.049  Volume: 422.5
  Hydrophobic surface: 537.185  Hydrophilic surface: 175.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.