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MMsINC code: MMs01529023

Type: Neutral
Formula: C₁₆H₁₃F₂NO₄S

SMILES:

S(CC(=O)Nc1ccccc1OC(F)F)c1ccccc1C(O)=O

InChI:

InChI=1/C16H13F2NO4S/c17-16(18)23-12-7-3-2-6-11(12)19-14(20)9-24-13-8-4-1-5-10(13)15(21)22/h1-8,16H,9H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.858 kcal/mol

Physical Properties
Molecular Weight: 353.345 g/mol	logS: -4.50636	SlogP: 4.1369	Reactive groups: 0

Topological Properties
Globularity: 0.0211497	Sterimol/B1: 2.55314	Sterimol/B2: 3.20821	Sterimol/B3: 3.65709
Sterimol/B4: 6.5754	Sterimol/L: 16.2346

Surface and Volume Properties
Accessible surface: 568.27	Positive charged surface: 299.811	Negative charged surface: 268.458	Volume: 291.5
Hydrophobic surface: 333.512	Hydrophilic surface: 234.758

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01529024
ENAMINE-ZINC03887876