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MMsINC code: MMs01475146

Type: Neutral
Formula: C₁₆H₁₂ClF₃N₂O₆S

SMILES:

Clc1ccc(cc1S(=O)(=O)N)C(OCC(=O)Nc1ccc(OC(F)(F)F)cc1)=O

InChI:

InChI=1/C16H12ClF3N2O6S/c17-12-6-1-9(7-13(12)29(21,25)26)15(24)27-8-14(23)22-10-2-4-11(5-3-10)28-16(18,19)20/h1-7H,8H2,(H,22,23)(H2,21,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8498 kcal/mol

Physical Properties
Molecular Weight: 452.793 g/mol	logS: -5.91327	SlogP: 3.1014	Reactive groups: 0

Topological Properties
Globularity: 0.0159311	Sterimol/B1: 2.20521	Sterimol/B2: 3.96846	Sterimol/B3: 4.01323
Sterimol/B4: 4.5909	Sterimol/L: 21.4887

Surface and Volume Properties
Accessible surface: 646.571	Positive charged surface: 267.563	Negative charged surface: 379.008	Volume: 334.125
Hydrophobic surface: 323.266	Hydrophilic surface: 323.305

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01475147
ENAMINE-ZINC03498146