MMsINC Database Search


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MMsINC code: MMs00174171

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1C(=O)Nc1ccccc1

InChI:

InChI=1/C20H17ClN2O4S/c1-27-16-9-7-15(8-10-16)23-28(25,26)17-11-12-19(21)18(13-17)20(24)22-14-5-3-2-4-6-14/h2-13,23H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5916 kcal/mol

Physical Properties
Molecular Weight: 416.885 g/mol	logS: -5.80138	SlogP: 4.4017	Reactive groups: 0

Topological Properties
Globularity: 0.0984889	Sterimol/B1: 2.33618	Sterimol/B2: 4.65141	Sterimol/B3: 5.33402
Sterimol/B4: 7.04713	Sterimol/L: 18.7618

Surface and Volume Properties
Accessible surface: 648.349	Positive charged surface: 346.358	Negative charged surface: 301.991	Volume: 361
Hydrophobic surface: 529.42	Hydrophilic surface: 118.929

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.