MMsINC Database Search


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MMsINC code: MMs02840396

Type: Ionized
Formula: C₁₆H₂₆NO₂S+

SMILES:

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

InChI:

InChI=1/C16H25NO2S/c1-4-13-20-15-10-8-7-9-14(15)16(18)19-12-11-17(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2216 kcal/mol

Physical Properties
Molecular Weight: 296.455 g/mol	logS: -3.84491	SlogP: 2.2702	Reactive groups: 0

Topological Properties
Globularity: 0.168334	Sterimol/B1: 2.56962	Sterimol/B2: 4.01761	Sterimol/B3: 4.40244
Sterimol/B4: 9.8928	Sterimol/L: 14.4339

Surface and Volume Properties
Accessible surface: 576.299	Positive charged surface: 409.998	Negative charged surface: 166.3	Volume: 315.375
Hydrophobic surface: 455.589	Hydrophilic surface: 120.71

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:

MMs02840395
PUBCHEM-ZINC01997800