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MMsINC code: MMs03812677

Type: Ionized
Formula: C₁₉H₂₅N₂O₂S+

SMILES:

S(=O)(=O)(N(CC)C1CC[NH+](C1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H24N2O2S/c1-2-21(24(22,23)19-11-7-4-8-12-19)18-13-14-20(16-18)15-17-9-5-3-6-10-17/h3-12,18H,2,13-16H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5325 kcal/mol

Physical Properties
Molecular Weight: 345.487 g/mol	logS: -3.61766	SlogP: 1.821	Reactive groups: 0

Topological Properties
Globularity: 0.146775	Sterimol/B1: 1.969	Sterimol/B2: 3.57459	Sterimol/B3: 4.91441
Sterimol/B4: 8.47375	Sterimol/L: 14.9256

Surface and Volume Properties
Accessible surface: 589.108	Positive charged surface: 363.856	Negative charged surface: 225.252	Volume: 345.5
Hydrophobic surface: 492.624	Hydrophilic surface: 96.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03812676
PUBCHEM-ZINC06594265