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ASINEX-ZINC00373723

 MMsINC code: MMs00125941
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1cccc1C(=O)Nc1ccc(N2CCN(CC2)C(=O)C)cc1
InChI:   InChI=1/C17H19N3O2S/c1-13(21)19-8-10-20(11-9-19)15-6-4-14(5-7-15)18-17(22)16-3-2-12-23-16/h2-7,12H,8-11H2,1H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -3.31173  SlogP: 2.6689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418934  Sterimol/B1: 2.27742  Sterimol/B2: 3.65317  Sterimol/B3: 4.37137
  Sterimol/B4: 5.22582  Sterimol/L: 19.2869 
 
 Surface and Volume Properties
  Accessible surface: 572.048  Positive charged surface: 337.637  Negative charged surface: 234.411  Volume: 310
  Hydrophobic surface: 478.717  Hydrophilic surface: 93.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.