MMsINC Database Search


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MMsINC code: MMs00198706

Type: Neutral
Formula: C₁₇H₁₉NO₆S

SMILES:

S(=O)(=O)(NCC(O)COc1ccc(cc1)C)c1ccccc1C(O)=O

InChI:

InChI=1/C17H19NO6S/c1-12-6-8-14(9-7-12)24-11-13(19)10-18-25(22,23)16-5-3-2-4-15(16)17(20)21/h2-9,13,18-19H,10-11H2,1H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9879 kcal/mol

Physical Properties
Molecular Weight: 365.406 g/mol	logS: -3.30836	SlogP: 1.41142	Reactive groups: 0

Topological Properties
Globularity: 0.0787689	Sterimol/B1: 3.68061	Sterimol/B2: 4.09258	Sterimol/B3: 4.94309
Sterimol/B4: 5.7726	Sterimol/L: 17.0004

Surface and Volume Properties
Accessible surface: 610.241	Positive charged surface: 349.541	Negative charged surface: 260.7	Volume: 319.75
Hydrophobic surface: 424.625	Hydrophilic surface: 185.616

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00198707
ASINEX-ZINC00864273