MMsINC Database Search


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MMsINC code: MMs01424729

Type: Neutral
Formula: C₁₆H₁₅ClO₅S

SMILES:

Clc1ccccc1OCCOC(=O)c1cc(S(=O)(=O)C)ccc1

InChI:

InChI=1/C16H15ClO5S/c1-23(19,20)13-6-4-5-12(11-13)16(18)22-10-9-21-15-8-3-2-7-14(15)17/h2-8,11H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4077 kcal/mol

Physical Properties
Molecular Weight: 354.81 g/mol	logS: -4.48631	SlogP: 2.9793	Reactive groups: 0

Topological Properties
Globularity: 0.0406559	Sterimol/B1: 2.52886	Sterimol/B2: 3.94766	Sterimol/B3: 4.89409
Sterimol/B4: 5.04755	Sterimol/L: 18.5135

Surface and Volume Properties
Accessible surface: 594.367	Positive charged surface: 294.997	Negative charged surface: 299.37	Volume: 305.875
Hydrophobic surface: 488.759	Hydrophilic surface: 105.608

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.