MMsINC Database Search


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MMsINC code: MMs01516779

Type: Neutral
Formula: C₁₉H₂₀ClF₃N₂O₄S

SMILES:

Clc1ccccc1CN(S(=O)(=O)c1ccc(OCC)cc1)CC(=O)NCC(F)(F)F

InChI:

InChI=1/C19H20ClF3N2O4S/c1-2-29-15-7-9-16(10-8-15)30(27,28)25(11-14-5-3-4-6-17(14)20)12-18(26)24-13-19(21,22)23/h3-10H,2,11-13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5367 kcal/mol

Physical Properties
Molecular Weight: 464.892 g/mol	logS: -5.43378	SlogP: 4.2944	Reactive groups: 0

Topological Properties
Globularity: 0.0867185	Sterimol/B1: 2.43793	Sterimol/B2: 4.8005	Sterimol/B3: 5.57788
Sterimol/B4: 8.38783	Sterimol/L: 18.0319

Surface and Volume Properties
Accessible surface: 670.66	Positive charged surface: 335.247	Negative charged surface: 335.413	Volume: 383.125
Hydrophobic surface: 457.013	Hydrophilic surface: 213.647

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: 1

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Ions/Tautomers related molecules: no related molecules available.