MMsINC Database Search


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MMsINC code: MMs00560176

Type: Neutral
Formula: C₁₉H₂₂ClNO₅S

SMILES:

Clc1cc(S(=O)(=O)NC(CC(OCC)=O)c2ccc(cc2)C)c(OC)cc1

InChI:

InChI=1/C19H22ClNO5S/c1-4-26-19(22)12-16(14-7-5-13(2)6-8-14)21-27(23,24)18-11-15(20)9-10-17(18)25-3/h5-11,16,21H,4,12H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3869 kcal/mol

Physical Properties
Molecular Weight: 411.906 g/mol	logS: -4.86665	SlogP: 3.72532	Reactive groups: 1

Topological Properties
Globularity: 0.187704	Sterimol/B1: 2.19003	Sterimol/B2: 3.54878	Sterimol/B3: 5.91049
Sterimol/B4: 9.13073	Sterimol/L: 15.8032

Surface and Volume Properties
Accessible surface: 640.014	Positive charged surface: 371.844	Negative charged surface: 268.17	Volume: 368.75
Hydrophobic surface: 533.488	Hydrophilic surface: 106.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.