MMsINC Database Search


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MMsINC code: MMs02094109

Type: Neutral
Formula: C₂₁H₁₆ClF₃N₂O₅S

SMILES:

Clc1cc(cnc1Oc1ccc(S(=O)(=O)Nc2ccc(cc2)C(OCC)=O)cc1)C(F)(F)F

InChI:

InChI=1/C21H16ClF3N2O5S/c1-2-31-20(28)13-3-5-15(6-4-13)27-33(29,30)17-9-7-16(8-10-17)32-19-18(22)11-14(12-26-19)21(23,24)25/h3-12,27H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9852 kcal/mol

Physical Properties
Molecular Weight: 500.881 g/mol	logS: -6.38233	SlogP: 5.8351	Reactive groups: 0

Topological Properties
Globularity: 0.0857263	Sterimol/B1: 2.33026	Sterimol/B2: 3.56029	Sterimol/B3: 6.25422
Sterimol/B4: 10.328	Sterimol/L: 18.5856

Surface and Volume Properties
Accessible surface: 736.551	Positive charged surface: 347.712	Negative charged surface: 388.839	Volume: 397.875
Hydrophobic surface: 482.725	Hydrophilic surface: 253.826

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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.