MMsINC Database Search


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MMsINC code: MMs00114387

Type: Ionized
Formula: C₁₆H₁₆NO₄S-

SMILES:

s1cc(-c2ccc(OC)cc2)c(C(=O)[O-])c1NC(=O)CCC

InChI:

InChI=1/C16H17NO4S/c1-3-4-13(18)17-15-14(16(19)20)12(9-22-15)10-5-7-11(21-2)8-6-10/h5-9H,3-4H2,1-2H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5086 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -4.98294	SlogP: 2.5258	Reactive groups: 0

Topological Properties
Globularity: 0.0253064	Sterimol/B1: 2.8158	Sterimol/B2: 2.94618	Sterimol/B3: 3.12571
Sterimol/B4: 5.26779	Sterimol/L: 19.5536

Surface and Volume Properties
Accessible surface: 563.364	Positive charged surface: 346.249	Negative charged surface: 217.115	Volume: 292
Hydrophobic surface: 425.163	Hydrophilic surface: 138.201

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

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:

MMs00114386
ASINEX-ZINC00303257