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ENAMINE-ZINC05267692

 MMsINC code: MMs01605947
Type: Neutral
Formula: C19H24N3O3S+
SMILES:   S(=O)(=O)(N(CC)CC)c1cc2[nH+]c(n(c2cc1)C)-c1ccc(OC)cc1
InChI:   InChI=1/C19H23N3O3S/c1-5-22(6-2)26(23,24)16-11-12-18-17(13-16)20-19(21(18)3)14-7-9-15(25-4)10-8-14/h7-13H,5-6H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.485 g/mol  logS: -4.97822  SlogP: 3.0577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617751  Sterimol/B1: 2.55125  Sterimol/B2: 3.92228  Sterimol/B3: 4.84874
  Sterimol/B4: 7.77659  Sterimol/L: 18.5752 
 
 Surface and Volume Properties
  Accessible surface: 634.062  Positive charged surface: 445.583  Negative charged surface: 188.479  Volume: 358
  Hydrophobic surface: 470.401  Hydrophilic surface: 163.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01605948
ENAMINE-ZINC05267692