MMsINC Database Search


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MMsINC code: MMs02840354

Type: Ionized
Formula: C₁₅H₂₄NO₂S+

SMILES:

S(C)c1cc(ccc1)C(OCCC[NH+](CC)CC)=O

InChI:

InChI=1/C15H23NO2S/c1-4-16(5-2)10-7-11-18-15(17)13-8-6-9-14(12-13)19-3/h6,8-9,12H,4-5,7,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6462 kcal/mol

Physical Properties
Molecular Weight: 282.428 g/mol	logS: -3.5177	SlogP: 1.8801	Reactive groups: 0

Topological Properties
Globularity: 0.0476572	Sterimol/B1: 2.25599	Sterimol/B2: 2.66525	Sterimol/B3: 4.93148
Sterimol/B4: 6.03563	Sterimol/L: 18.2264

Surface and Volume Properties
Accessible surface: 585.831	Positive charged surface: 387.306	Negative charged surface: 198.525	Volume: 298.75
Hydrophobic surface: 445.061	Hydrophilic surface: 140.77

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

search links for this molecule:

Parent related molecule:

MMs02840353
PUBCHEM-ZINC01997763