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MMsINC code: MMs02960339

Type: Ionized
Formula: C₁₉H₂₇N₂O₃S₂+

SMILES:

s1cccc1CN(S(=O)(=O)c1ccc(cc1)C)CCC[NH+]1CCOCC1

InChI:

InChI=1/C19H26N2O3S2/c1-17-5-7-19(8-6-17)26(22,23)21(16-18-4-2-15-25-18)10-3-9-20-11-13-24-14-12-20/h2,4-8,15H,3,9-14,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0355 kcal/mol

Physical Properties
Molecular Weight: 395.568 g/mol	logS: -3.71368	SlogP: 1.81902	Reactive groups: 0

Topological Properties
Globularity: 0.0781117	Sterimol/B1: 2.2865	Sterimol/B2: 3.81249	Sterimol/B3: 5.23049
Sterimol/B4: 7.97018	Sterimol/L: 17.235

Surface and Volume Properties
Accessible surface: 635.43	Positive charged surface: 434.423	Negative charged surface: 201.007	Volume: 379.75
Hydrophobic surface: 539.408	Hydrophilic surface: 96.022

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02960338
PUBCHEM-ZINC02923655