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MMsINC code: MMs02160523

Type: Neutral
Formula: C₁₅H₈ClF₄NO₃S

SMILES:

Clc1ccc(NC(=O)CSc2c(F)c(F)c(C(O)=O)c(F)c2F)cc1

InChI:

InChI=1/C15H8ClF4NO3S/c16-6-1-3-7(4-2-6)21-8(22)5-25-14-12(19)10(17)9(15(23)24)11(18)13(14)20/h1-4H,5H2,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1075 kcal/mol

Physical Properties
Molecular Weight: 393.744 g/mol	logS: -6.28632	SlogP: 4.3254	Reactive groups: 0

Topological Properties
Globularity: 0.0351122	Sterimol/B1: 2.94679	Sterimol/B2: 3.11806	Sterimol/B3: 3.77618
Sterimol/B4: 4.77755	Sterimol/L: 19.4877

Surface and Volume Properties
Accessible surface: 576.935	Positive charged surface: 226.33	Negative charged surface: 350.605	Volume: 289.875
Hydrophobic surface: 411.569	Hydrophilic surface: 165.366

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02160524
MAYBRIDGE-ZINC03120014