MMsINC Database Search


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MMsINC code: MMs02840246

Type: Ionized
Formula: C₁₇H₂₈NO₂S+

SMILES:

S(CCCC)c1ccccc1C(OCC[NH+](CC)CC)=O

InChI:

InChI=1/C17H27NO2S/c1-4-7-14-21-16-11-9-8-10-15(16)17(19)20-13-12-18(5-2)6-3/h8-11H,4-7,12-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4148 kcal/mol

Physical Properties
Molecular Weight: 310.482 g/mol	logS: -4.36013	SlogP: 2.6603	Reactive groups: 0

Topological Properties
Globularity: 0.117671	Sterimol/B1: 2.24729	Sterimol/B2: 3.60262	Sterimol/B3: 4.69372
Sterimol/B4: 10.3516	Sterimol/L: 15.7056

Surface and Volume Properties
Accessible surface: 599.275	Positive charged surface: 428.448	Negative charged surface: 170.827	Volume: 332.375
Hydrophobic surface: 471.78	Hydrophilic surface: 127.495

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02840245
PUBCHEM-ZINC01997672