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MMsINC code: MMs02021807

Type: Ionized
Formula: C₁₇H₂₃N₂O₃S₂+

SMILES:

s1cccc1C([NH+]1CCOCC1)C(NS(=O)(=O)c1ccccc1)C

InChI:

InChI=1/C17H22N2O3S2/c1-14(18-24(20,21)15-6-3-2-4-7-15)17(16-8-5-13-23-16)19-9-11-22-12-10-19/h2-8,13-14,17-18H,9-12H2,1H3/p+1/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1869 kcal/mol

Physical Properties
Molecular Weight: 367.514 g/mol	logS: -3.28962	SlogP: 1.1668	Reactive groups: 0

Topological Properties
Globularity: 0.166766	Sterimol/B1: 2.1523	Sterimol/B2: 2.50514	Sterimol/B3: 6.30118
Sterimol/B4: 8.27357	Sterimol/L: 14.9101

Surface and Volume Properties
Accessible surface: 556.363	Positive charged surface: 344.747	Negative charged surface: 211.616	Volume: 340.625
Hydrophobic surface: 466.469	Hydrophilic surface: 89.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02021806
IFLAB-ZINC04139518