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MMsINC code: MMs02714843

Type: Ionized
Formula: C₂₀H₁₇ClFN₂O₃S-

SMILES:

Clc1cc(CNc2ccc(S(=O)([O-])=[NH])cc2)c(OCc2ccccc2F)cc1

InChI:

InChI=1/C20H17ClFN2O3S/c21-16-5-10-20(27-13-14-3-1-2-4-19(14)22)15(11-16)12-24-17-6-8-18(9-7-17)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)=72.5032 kcal/mol

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

Topological Properties
Globularity: 0.0670384	Sterimol/B1: 3.54572	Sterimol/B2: 3.61412	Sterimol/B3: 3.67043
Sterimol/B4: 11.7157	Sterimol/L: 16.0319

Surface and Volume Properties
Accessible surface: 657.306	Positive charged surface: 282.491	Negative charged surface: 374.815	Volume: 364.375
Hydrophobic surface: 533.324	Hydrophilic surface: 123.982

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:

MMs02714842
PUBCHEM-ZINC00624210