MMsINC Database Search


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MMsINC code: MMs00147610

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₅S

SMILES:

Clc1cc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1

InChI:

InChI=1/C19H21ClN2O5S/c1-14-12-15(20)2-7-18(14)27-13-19(23)21-16-3-5-17(6-4-16)28(24,25)22-8-10-26-11-9-22/h2-7,12H,8-11,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.789 kcal/mol

Physical Properties
Molecular Weight: 424.905 g/mol	logS: -4.53149	SlogP: 2.68682	Reactive groups: 0

Topological Properties
Globularity: 0.0268363	Sterimol/B1: 2.11511	Sterimol/B2: 3.65223	Sterimol/B3: 4.01948
Sterimol/B4: 6.65843	Sterimol/L: 21.689

Surface and Volume Properties
Accessible surface: 676.525	Positive charged surface: 403.017	Negative charged surface: 273.507	Volume: 369.25
Hydrophobic surface: 561.827	Hydrophilic surface: 114.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.