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MMsINC code: MMs01035639

Type: Ionized
Formula: C₁₈H₁₀F₂NO₃S-

SMILES:

s1c(cc(NC(=O)c2c(F)cccc2F)c1C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C18H11F2NO3S/c19-11-7-4-8-12(20)15(11)17(22)21-13-9-14(25-16(13)18(23)24)10-5-2-1-3-6-10/h1-9H,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4422 kcal/mol

Physical Properties
Molecular Weight: 358.344 g/mol	logS: -6.37653	SlogP: 3.3091	Reactive groups: 0

Topological Properties
Globularity: 0.0328338	Sterimol/B1: 2.9544	Sterimol/B2: 3.264	Sterimol/B3: 3.53104
Sterimol/B4: 7.12161	Sterimol/L: 17.4751

Surface and Volume Properties
Accessible surface: 563.65	Positive charged surface: 234.104	Negative charged surface: 329.546	Volume: 296.5
Hydrophobic surface: 456.012	Hydrophilic surface: 107.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs01035638
CHEMDIV-ZINC06808153