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MMsINC code: MMs01035638

Type: Neutral
Formula: C₁₈H₁₁F₂NO₃S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.443 kcal/mol

Physical Properties
Molecular Weight: 359.352 g/mol	logS: -6.11608	SlogP: 4.6438	Reactive groups: 0

Topological Properties
Globularity: 0.0466471	Sterimol/B1: 3.15019	Sterimol/B2: 3.82323	Sterimol/B3: 3.92004
Sterimol/B4: 8.65882	Sterimol/L: 16.8004

Surface and Volume Properties
Accessible surface: 570.108	Positive charged surface: 245.139	Negative charged surface: 324.969	Volume: 300.375
Hydrophobic surface: 455.79	Hydrophilic surface: 114.318

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

MMs01035639
CHEMDIV-ZINC06808153