MMsINC Database Search


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MMsINC code: MMs02520792

Type: Ionized
Formula: C₁₅H₂₅N₂O₂S+

SMILES:

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

InChI:

InChI=1/C15H24N2O2S/c1-11(2)15(18)16-12(3)14(13-5-4-10-20-13)17-6-8-19-9-7-17/h4-5,10-12,14H,6-9H2,1-3H3,(H,16,18)/p+1/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5413 kcal/mol

Physical Properties
Molecular Weight: 297.443 g/mol	logS: -2.24077	SlogP: 0.9605	Reactive groups: 0

Topological Properties
Globularity: 0.181089	Sterimol/B1: 2.54543	Sterimol/B2: 2.56876	Sterimol/B3: 5.67647
Sterimol/B4: 8.14859	Sterimol/L: 13.5379

Surface and Volume Properties
Accessible surface: 526.68	Positive charged surface: 376.065	Negative charged surface: 150.615	Volume: 302.375
Hydrophobic surface: 420.487	Hydrophilic surface: 106.193

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

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Parent related molecule:

MMs02520791
NIH-ZINC00251461