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MMsINC code: MMs01813656

Type: Neutral
Formula: C₁₆H₁₂ClFN₂O₅S

SMILES:

Clc1cc(S(=O)(=O)Nc2c3cc(F)ccc3[nH]c2C(O)=O)c(OC)cc1

InChI:

InChI=1/C16H12ClFN2O5S/c1-25-12-5-2-8(17)6-13(12)26(23,24)20-14-10-7-9(18)3-4-11(10)19-15(14)16(21)22/h2-7,19-20H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8864 kcal/mol

Physical Properties
Molecular Weight: 398.798 g/mol	logS: -4.53859	SlogP: 3.468	Reactive groups: 0

Topological Properties
Globularity: 0.224874	Sterimol/B1: 3.94027	Sterimol/B2: 4.64005	Sterimol/B3: 5.62756
Sterimol/B4: 6.62156	Sterimol/L: 13.798

Surface and Volume Properties
Accessible surface: 547.488	Positive charged surface: 271.147	Negative charged surface: 273.454	Volume: 308
Hydrophobic surface: 388.528	Hydrophilic surface: 158.96

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01813657
IBS-ZINC02241963