MMsINC Database Search


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MMsINC code: MMs02021501

Type: Ionized
Formula: C₁₆H₂₇N₂O₂S+

SMILES:

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

InChI:

InChI=1/C16H26N2O2S/c1-12(17-15(19)16(2,3)4)14(13-6-5-11-21-13)18-7-9-20-10-8-18/h5-6,11-12,14H,7-10H2,1-4H3,(H,17,19)/p+1/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9623 kcal/mol

Physical Properties
Molecular Weight: 311.47 g/mol	logS: -2.44254	SlogP: 1.3506	Reactive groups: 0

Topological Properties
Globularity: 0.151525	Sterimol/B1: 2.27452	Sterimol/B2: 3.2726	Sterimol/B3: 4.58477
Sterimol/B4: 8.29434	Sterimol/L: 14.1881

Surface and Volume Properties
Accessible surface: 538.197	Positive charged surface: 385.728	Negative charged surface: 152.469	Volume: 320.75
Hydrophobic surface: 428.875	Hydrophilic surface: 109.322

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:

MMs02021500
IFLAB-ZINC04139250