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ASINEX-ZINC04725296

 MMsINC code: MMs00366137
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3087 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: 0.11401  Sterimol/B1: 3.1788  Sterimol/B2: 3.66241  Sterimol/B3: 4.35633
  Sterimol/B4: 6.87297  Sterimol/L: 16.7036 
 
 Surface and Volume Properties
  Accessible surface: 575.383  Positive charged surface: 379.184  Negative charged surface: 196.198  Volume: 320.625
  Hydrophobic surface: 425.844  Hydrophilic surface: 149.539
 
 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


MMs00366138
ASINEX-ZINC04725296