MMsINC Database Search


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MMsINC code: MMs00539050

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2943 kcal/mol

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

Topological Properties
Globularity: 0.0858209	Sterimol/B1: 3.97206	Sterimol/B2: 4.86556	Sterimol/B3: 5.61048
Sterimol/B4: 5.87026	Sterimol/L: 17.9116

Surface and Volume Properties
Accessible surface: 667.473	Positive charged surface: 386.055	Negative charged surface: 281.418	Volume: 368.5
Hydrophobic surface: 527.771	Hydrophilic surface: 139.702

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.