MMsINC Database Search


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MMsINC code: MMs02105350

Type: Neutral
Formula: C₁₆H₁₇ClO₅S

SMILES:

Clc1ccccc1OCC(O)CS(=O)(=O)c1ccccc1OC

InChI:

InChI=1/C16H17ClO5S/c1-21-15-8-4-5-9-16(15)23(19,20)11-12(18)10-22-14-7-3-2-6-13(14)17/h2-9,12,18H,10-11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5438 kcal/mol

Physical Properties
Molecular Weight: 356.826 g/mol	logS: -3.95242	SlogP: 2.5622	Reactive groups: 0

Topological Properties
Globularity: 0.0631147	Sterimol/B1: 2.00642	Sterimol/B2: 2.93577	Sterimol/B3: 4.67901
Sterimol/B4: 7.39693	Sterimol/L: 17.1178

Surface and Volume Properties
Accessible surface: 593.66	Positive charged surface: 321.2	Negative charged surface: 272.46	Volume: 309.125
Hydrophobic surface: 501.314	Hydrophilic surface: 92.346

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.