MMsINC Database Search


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MMsINC code: MMs02520784

Type: Ionized
Formula: C₁₄H₂₃N₂O₂S+

SMILES:

s1cccc1C([NH+]1CCOCC1)C(NC(=O)CC)C

InChI:

InChI=1/C14H22N2O2S/c1-3-13(17)15-11(2)14(12-5-4-10-19-12)16-6-8-18-9-7-16/h4-5,10-11,14H,3,6-9H2,1-2H3,(H,15,17)/p+1/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6725 kcal/mol

Physical Properties
Molecular Weight: 283.416 g/mol	logS: -2.039	SlogP: 0.7145	Reactive groups: 0

Topological Properties
Globularity: 0.212382	Sterimol/B1: 2.4135	Sterimol/B2: 3.1519	Sterimol/B3: 5.8639
Sterimol/B4: 7.69145	Sterimol/L: 13.5171

Surface and Volume Properties
Accessible surface: 516.288	Positive charged surface: 366.806	Negative charged surface: 149.482	Volume: 283.125
Hydrophobic surface: 420.625	Hydrophilic surface: 95.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02520783
NIH-ZINC00251443