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MMsINC code: MMs00538422

Type: Neutral
Formula: C₁₈H₂₁NO₅S

SMILES:

S(=O)(=O)(NCC(CC(O)=O)c1ccccc1)c1cc(ccc1OC)C

InChI:

InChI=1/C18H21NO5S/c1-13-8-9-16(24-2)17(10-13)25(22,23)19-12-15(11-18(20)21)14-6-4-3-5-7-14/h3-10,15,19H,11-12H2,1-2H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3155 kcal/mol

Physical Properties
Molecular Weight: 363.434 g/mol	logS: -3.32885	SlogP: 2.54042	Reactive groups: 0

Topological Properties
Globularity: 0.106971	Sterimol/B1: 3.0411	Sterimol/B2: 4.51884	Sterimol/B3: 5.35113
Sterimol/B4: 5.4812	Sterimol/L: 15.2804

Surface and Volume Properties
Accessible surface: 584.513	Positive charged surface: 346.956	Negative charged surface: 237.557	Volume: 332.125
Hydrophobic surface: 420.252	Hydrophilic surface: 164.261

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00538423
CHEMBLOCK-ZINC03623216