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MMsINC code: MMs02714841

Type: Ionized
Formula: C₂₀H₁₇ClFN₂O₃S-

SMILES:

Clc1cc(CNc2ccc(S(=O)([O-])=[NH])cc2)c(OCc2ccc(F)cc2)cc1

InChI:

InChI=1/C20H17ClFN2O3S/c21-16-3-10-20(27-13-14-1-4-17(22)5-2-14)15(11-16)12-24-18-6-8-19(9-7-18)28(23,25)26/h1-11,24H,12-13H2,(H-,23,25,26)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3614 kcal/mol

Physical Properties
Molecular Weight: 419.884 g/mol	logS: -6.04779	SlogP: 5.1746	Reactive groups: 0

Topological Properties
Globularity: 0.06198	Sterimol/B1: 3.24058	Sterimol/B2: 4.02269	Sterimol/B3: 4.91441
Sterimol/B4: 10.5526	Sterimol/L: 16.6912

Surface and Volume Properties
Accessible surface: 666.85	Positive charged surface: 285.404	Negative charged surface: 381.446	Volume: 365.5
Hydrophobic surface: 543.247	Hydrophilic surface: 123.603

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02714840
PUBCHEM-ZINC00624208