MMsINC Database Search


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MMsINC code: MMs00539051

Type: Neutral
Formula: C₁₉H₂₂ClNO₅S

SMILES:

Clc1ccc(S(=O)(=O)NC(CC(OCC)=O)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C19H22ClNO5S/c1-3-25-16-9-5-14(6-10-16)18(13-19(22)26-4-2)21-27(23,24)17-11-7-15(20)8-12-17/h5-12,18,21H,3-4,13H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3021 kcal/mol

Physical Properties
Molecular Weight: 411.906 g/mol	logS: -4.71994	SlogP: 3.807	Reactive groups: 1

Topological Properties
Globularity: 0.189909	Sterimol/B1: 2.79855	Sterimol/B2: 4.71257	Sterimol/B3: 5.35785
Sterimol/B4: 11.3529	Sterimol/L: 15.1523

Surface and Volume Properties
Accessible surface: 682.746	Positive charged surface: 382.101	Negative charged surface: 300.645	Volume: 367.125
Hydrophobic surface: 535.44	Hydrophilic surface: 147.306

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.