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ASINEX-ZINC04904777

 MMsINC code: MMs00400609
Type: Neutral
Formula: C17H24N3O3S+
SMILES:   S(O)(=O)(=O)C(CCC)CC[n+]1c2cc(ccc2n(CC)c1C)C#N
InChI:   InChI=1/C17H23N3O3S/c1-4-6-15(24(21,22)23)9-10-20-13(3)19(5-2)16-8-7-14(12-18)11-17(16)20/h7-8,11,15H,4-6,9-10H2,1-3H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.463 g/mol  logS: -3.50516  SlogP: 2.5425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672568  Sterimol/B1: 2.23028  Sterimol/B2: 4.96524  Sterimol/B3: 5.55444
  Sterimol/B4: 6.92632  Sterimol/L: 15.7464 
 
 Surface and Volume Properties
  Accessible surface: 599.381  Positive charged surface: 380.349  Negative charged surface: 219.032  Volume: 333.125
  Hydrophobic surface: 352.635  Hydrophilic surface: 246.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs00400610
ASINEX-ZINC04904777