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MMsINC code: MMs00453569

Type: Ionized
Formula: C₁₄H₁₉N₂O₄S-

SMILES:

S(CCC(NC(=O)Nc1ccc(OCC)cc1)C(=O)[O-])C

InChI:

InChI=1/C14H20N2O4S/c1-3-20-11-6-4-10(5-7-11)15-14(19)16-12(13(17)18)8-9-21-2/h4-7,12H,3,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.085 kcal/mol

Physical Properties
Molecular Weight: 311.382 g/mol	logS: -3.25572	SlogP: 1.0784	Reactive groups: 0

Topological Properties
Globularity: 0.0353195	Sterimol/B1: 3.08152	Sterimol/B2: 3.22529	Sterimol/B3: 5.33945
Sterimol/B4: 6.18177	Sterimol/L: 17.3025

Surface and Volume Properties
Accessible surface: 581.961	Positive charged surface: 343.978	Negative charged surface: 237.983	Volume: 289.625
Hydrophobic surface: 383.766	Hydrophilic surface: 198.195

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00453568
AURORAFEINCHEMIE-ZINC02448771