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MMsINC code: MMs01335602

Type: Neutral
Formula: C₁₆H₁₃F₂NO₄S

SMILES:

S(C(F)F)c1ccc(NC(=O)COc2ccccc2C(O)=O)cc1

InChI:

InChI=1/C16H13F2NO4S/c17-16(18)24-11-7-5-10(6-8-11)19-14(20)9-23-13-4-2-1-3-12(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)=94.7087 kcal/mol

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

Topological Properties
Globularity: 0.0176568	Sterimol/B1: 2.91167	Sterimol/B2: 3.12475	Sterimol/B3: 4.00878
Sterimol/B4: 6.00309	Sterimol/L: 18.0419

Surface and Volume Properties
Accessible surface: 569.694	Positive charged surface: 294.18	Negative charged surface: 275.513	Volume: 293.125
Hydrophobic surface: 327.765	Hydrophilic surface: 241.929

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

MMs01335603
ENAMINE-ZINC03259186