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MMsINC code: MMs02520802

Type: Ionized
Formula: C₁₆H₂₁N₂O₂S₂+

SMILES:

s1cccc1C([NH+]1CCOCC1)C(NC(=O)c1sccc1)C

InChI:

InChI=1/C16H20N2O2S2/c1-12(17-16(19)14-5-3-11-22-14)15(13-4-2-10-21-13)18-6-8-20-9-7-18/h2-5,10-12,15H,6-9H2,1H3,(H,17,19)/p+1/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0658 kcal/mol

Physical Properties
Molecular Weight: 337.488 g/mol	logS: -3.40444	SlogP: 1.6798	Reactive groups: 0

Topological Properties
Globularity: 0.139868	Sterimol/B1: 2.3037	Sterimol/B2: 3.45666	Sterimol/B3: 4.28879
Sterimol/B4: 8.31803	Sterimol/L: 15.3274

Surface and Volume Properties
Accessible surface: 552.002	Positive charged surface: 339.062	Negative charged surface: 212.939	Volume: 320
Hydrophobic surface: 478.98	Hydrophilic surface: 73.022

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:

MMs02520801
NIH-ZINC00251564