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ASINEX-ZINC04725297

 MMsINC code: MMs00366139
Type: Neutral
Formula: C16H25N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(CC)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C16H25N3O3S/c1-4-13(2)18-9-11-19(12-10-18)23(21,22)16-7-5-15(6-8-16)17-14(3)20/h5-8,13H,4,9-12H2,1-3H3,(H,17,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.46 g/mol  logS: -2.41081  SlogP: 1.7498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698705  Sterimol/B1: 2.48407  Sterimol/B2: 2.5367  Sterimol/B3: 5.12124
  Sterimol/B4: 7.52232  Sterimol/L: 18.0677 
 
 Surface and Volume Properties
  Accessible surface: 586.477  Positive charged surface: 383.121  Negative charged surface: 203.356  Volume: 324.25
  Hydrophobic surface: 440.554  Hydrophilic surface: 145.923
 
 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


MMs00366140
ASINEX-ZINC04725297