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MMsINC code: MMs02714842

Type: Neutral
Formula: C₂₀H₁₈ClFN₂O₃S

SMILES:

Clc1cc(CNc2ccc(S(=O)(=O)N)cc2)c(OCc2ccccc2F)cc1

InChI:

InChI=1/C20H18ClFN2O3S/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,(H2,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7696 kcal/mol

Physical Properties
Molecular Weight: 420.892 g/mol	logS: -6.0234	SlogP: 4.8504	Reactive groups: 0

Topological Properties
Globularity: 0.0607857	Sterimol/B1: 2.98868	Sterimol/B2: 3.48542	Sterimol/B3: 4.40103
Sterimol/B4: 11.8542	Sterimol/L: 16.1451

Surface and Volume Properties
Accessible surface: 663.075	Positive charged surface: 310.968	Negative charged surface: 352.107	Volume: 361.5
Hydrophobic surface: 512.212	Hydrophilic surface: 150.863

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02714843
PUBCHEM-ZINC00624210