MMsINC Database Search


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MMsINC code: MMs00076306

Type: Neutral
Formula: C₁₇H₁₂FNO₄S

SMILES:

S(C1CC(=O)N(C1=O)c1ccc(F)cc1)c1ccccc1C(O)=O

InChI:

InChI=1/C17H12FNO4S/c18-10-5-7-11(8-6-10)19-15(20)9-14(16(19)21)24-13-4-2-1-3-12(13)17(22)23/h1-8,14H,9H2,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.762 kcal/mol

Physical Properties
Molecular Weight: 345.35 g/mol	logS: -4.97917	SlogP: 2.9481	Reactive groups: 0

Topological Properties
Globularity: 0.149817	Sterimol/B1: 2.42993	Sterimol/B2: 3.61626	Sterimol/B3: 4.6298
Sterimol/B4: 7.15958	Sterimol/L: 14.7552

Surface and Volume Properties
Accessible surface: 535.65	Positive charged surface: 273.308	Negative charged surface: 262.342	Volume: 289.375
Hydrophobic surface: 371.687	Hydrophilic surface: 163.963

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00076307
ASINEX-ZINC00108839