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MMsINC code: MMs02144899

Type: Ionized
Formula: C₁₂H₁₈NO₂S₂+

SMILES:

S1CC[NH+](CC1)CCS(=O)(=O)c1ccccc1

InChI:

InChI=1/C12H17NO2S2/c14-17(15,12-4-2-1-3-5-12)11-8-13-6-9-16-10-7-13/h1-5H,6-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2302 kcal/mol

Physical Properties
Molecular Weight: 272.413 g/mol	logS: -2.53979	SlogP: 0.092	Reactive groups: 0

Topological Properties
Globularity: 0.0947414	Sterimol/B1: 2.82879	Sterimol/B2: 3.84053	Sterimol/B3: 4.88192
Sterimol/B4: 5.10401	Sterimol/L: 15.0676

Surface and Volume Properties
Accessible surface: 490.472	Positive charged surface: 300.754	Negative charged surface: 189.718	Volume: 254.5
Hydrophobic surface: 366.098	Hydrophilic surface: 124.374

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02144898
MAYBRIDGE-ZINC00165083