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MMsINC code: MMs00842388

Type: Ionized
Formula: C₁₅H₁₉N₂O₃S-

SMILES:

S(CC(=O)N1CC(CC(C1)C)C)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C15H20N2O3S/c1-10-6-11(2)8-17(7-10)13(18)9-21-14-12(15(19)20)4-3-5-16-14/h3-5,10-11H,6-9H2,1-2H3,(H,19,20)/p-1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2299 kcal/mol

Physical Properties
Molecular Weight: 307.394 g/mol	logS: -2.91352	SlogP: 1.0417	Reactive groups: 0

Topological Properties
Globularity: 0.0482792	Sterimol/B1: 2.17476	Sterimol/B2: 2.36017	Sterimol/B3: 4.56992
Sterimol/B4: 6.63754	Sterimol/L: 15.8673

Surface and Volume Properties
Accessible surface: 545.136	Positive charged surface: 337.637	Negative charged surface: 207.499	Volume: 290.375
Hydrophobic surface: 354.293	Hydrophilic surface: 190.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs00842387
CHEMDIV-ZINC00217939