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ASINEX-ZINC04941285

 MMsINC code: MMs00406707
Type: Ionized
Formula: C17H28N3O4S+
SMILES:   S(=O)(=O)(N(CC(=O)NCCC[NH+]1CCOCC1)c1ccc(cc1)C)C
InChI:   InChI=1/C17H27N3O4S/c1-15-4-6-16(7-5-15)20(25(2,22)23)14-17(21)18-8-3-9-19-10-12-24-13-11-19/h4-7H,3,8-14H2,1-2H3,(H,18,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.494 g/mol  logS: -2.31168  SlogP: -0.81758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618243  Sterimol/B1: 2.46644  Sterimol/B2: 3.90892  Sterimol/B3: 4.09611
  Sterimol/B4: 8.02222  Sterimol/L: 19.8439 
 
 Surface and Volume Properties
  Accessible surface: 657.473  Positive charged surface: 469.24  Negative charged surface: 188.233  Volume: 355.75
  Hydrophobic surface: 527.527  Hydrophilic surface: 129.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00406706
ASINEX-ZINC04941285