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ASINEX-ZINC06681517

 MMsINC code: MMs00444974
Type: Neutral
Formula: C16H19N3O3S2
SMILES:   s1cc(S(=O)(=O)N2CCN(CC2)Cc2ccccc2)cc1C(=O)N
InChI:   InChI=1/C16H19N3O3S2/c17-16(20)15-10-14(12-23-15)24(21,22)19-8-6-18(7-9-19)11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2,(H2,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.478 g/mol  logS: -3.17186  SlogP: 1.6199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115347  Sterimol/B1: 3.54975  Sterimol/B2: 3.97381  Sterimol/B3: 4.27673
  Sterimol/B4: 6.88241  Sterimol/L: 15.5028 
 
 Surface and Volume Properties
  Accessible surface: 579.152  Positive charged surface: 329.649  Negative charged surface: 249.503  Volume: 319.25
  Hydrophobic surface: 406.369  Hydrophilic surface: 172.783
 
 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


MMs00444975
ASINEX-ZINC06681517