MMsINC Database Search


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MMsINC code: MMs02768372

Type: Neutral
Formula: C₂₄H₂₅ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2cc(ccc2)C)CC(=O)NCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C24H25ClN2O4S/c1-18-4-3-5-20(14-18)16-27(32(29,30)23-12-8-21(25)9-13-23)17-24(28)26-15-19-6-10-22(31-2)11-7-19/h3-14H,15-17H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2375 kcal/mol

Physical Properties
Molecular Weight: 472.993 g/mol	logS: -6.2654	SlogP: 4.69712	Reactive groups: 0

Topological Properties
Globularity: 0.06856	Sterimol/B1: 2.21381	Sterimol/B2: 2.33507	Sterimol/B3: 5.36413
Sterimol/B4: 13.1226	Sterimol/L: 18.9135

Surface and Volume Properties
Accessible surface: 754.783	Positive charged surface: 433.614	Negative charged surface: 321.17	Volume: 433.125
Hydrophobic surface: 664.097	Hydrophilic surface: 90.686

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.