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MMsINC code: MMs00257424

Type: Neutral
Formula: C₁₆H₁₇NO₄S₃

SMILES:

S1\C(=C/c2ccccc2OC)\C(=O)N(C(CCSC)C(O)=O)C1=S

InChI:

InChI=1/C16H17NO4S3/c1-21-12-6-4-3-5-10(12)9-13-14(18)17(16(22)24-13)11(15(19)20)7-8-23-2/h3-6,9,11H,7-8H2,1-2H3,(H,19,20)/b13-9-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.691 kcal/mol

Physical Properties
Molecular Weight: 383.513 g/mol	logS: -5.47782	SlogP: 3.1027	Reactive groups: 0

Topological Properties
Globularity: 0.125987	Sterimol/B1: 2.47724	Sterimol/B2: 4.81632	Sterimol/B3: 6.70461
Sterimol/B4: 7.11162	Sterimol/L: 14.8653

Surface and Volume Properties
Accessible surface: 605.198	Positive charged surface: 324.793	Negative charged surface: 280.405	Volume: 329.125
Hydrophobic surface: 374.961	Hydrophilic surface: 230.237

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00257425
ASINEX-ZINC01786474