MMsINC Database Search


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MMsINC code: MMs02170922

Type: Ionized
Formula: C₁₉H₂₆N₃O₂S+

SMILES:

S(=O)(=O)(NCc1ccc(N2CC[NH+](CC2)C)cc1)c1ccccc1C

InChI:

InChI=1/C19H25N3O2S/c1-16-5-3-4-6-19(16)25(23,24)20-15-17-7-9-18(10-8-17)22-13-11-21(2)12-14-22/h3-10,20H,11-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.588 kcal/mol

Physical Properties
Molecular Weight: 360.502 g/mol	logS: -3.10098	SlogP: 1.07462	Reactive groups: 0

Topological Properties
Globularity: 0.0718905	Sterimol/B1: 2.29664	Sterimol/B2: 3.08044	Sterimol/B3: 6.03666
Sterimol/B4: 6.27088	Sterimol/L: 18.079

Surface and Volume Properties
Accessible surface: 635.228	Positive charged surface: 435.565	Negative charged surface: 199.663	Volume: 356.625
Hydrophobic surface: 496.868	Hydrophilic surface: 138.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02170921
MAYBRIDGE-ZINC04362622