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MMsINC code: MMs03961624

Type: Neutral
Formula: C₁₆H₁₁FN₂O₃S

SMILES:

s1cc(nc1Nc1cc(C(O)=O)c(O)cc1)-c1ccc(F)cc1

InChI:

InChI=1/C16H11FN2O3S/c17-10-3-1-9(2-4-10)13-8-23-16(19-13)18-11-5-6-14(20)12(7-11)15(21)22/h1-8,20H,(H,18,19)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2482 kcal/mol

Physical Properties
Molecular Weight: 330.339 g/mol	logS: -4.77418	SlogP: 4.0966	Reactive groups: 0

Topological Properties
Globularity: 0.0175346	Sterimol/B1: 2.52482	Sterimol/B2: 2.99152	Sterimol/B3: 3.0774
Sterimol/B4: 5.42492	Sterimol/L: 17.8969

Surface and Volume Properties
Accessible surface: 541.601	Positive charged surface: 277.516	Negative charged surface: 264.085	Volume: 279.25
Hydrophobic surface: 363.972	Hydrophilic surface: 177.629

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03961625
VITASM-ZINC04733240