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MMsINC code: MMs00830558

Type: Neutral
Formula: C₁₇H₁₃FN₂O₃S

SMILES:

s1cc(nc1Nc1cc(C(O)=O)c(O)cc1)-c1cc(C)c(F)cc1

InChI:

InChI=1/C17H13FN2O3S/c1-9-6-10(2-4-13(9)18)14-8-24-17(20-14)19-11-3-5-15(21)12(7-11)16(22)23/h2-8,21H,1H3,(H,19,20)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2374 kcal/mol

Physical Properties
Molecular Weight: 344.366 g/mol	logS: -4.93465	SlogP: 4.40502	Reactive groups: 0

Topological Properties
Globularity: 0.0194674	Sterimol/B1: 2.17343	Sterimol/B2: 2.51815	Sterimol/B3: 3.29658
Sterimol/B4: 6.5886	Sterimol/L: 17.8814

Surface and Volume Properties
Accessible surface: 562.644	Positive charged surface: 304.338	Negative charged surface: 258.306	Volume: 295.5
Hydrophobic surface: 387.146	Hydrophilic surface: 175.498

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

MMs00830559
CHEMDIV-ZINC00070749