MMsINC Database Search


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MMsINC code: MMs03483382

Type: Neutral
Formula: C₁₉H₂₂N₃O₂S+

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1cc(ccc1)-c1[nH]c2[n+](c1)cccc2

InChI:

InChI=1/C19H21N3O2S/c1-15-6-5-11-22(13-15)25(23,24)17-8-4-7-16(12-17)18-14-21-10-3-2-9-19(21)20-18/h2-4,7-10,12,14-15H,5-6,11,13H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3447 kcal/mol

Physical Properties
Molecular Weight: 356.47 g/mol	logS: -4.84756	SlogP: 2.841	Reactive groups: 0

Topological Properties
Globularity: 0.0460322	Sterimol/B1: 2.51431	Sterimol/B2: 5.21979	Sterimol/B3: 5.33228
Sterimol/B4: 5.49054	Sterimol/L: 18.3052

Surface and Volume Properties
Accessible surface: 605.911	Positive charged surface: 404.766	Negative charged surface: 201.145	Volume: 337.25
Hydrophobic surface: 454.926	Hydrophilic surface: 150.985

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.