MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00076304

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.634 kcal/mol

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

Topological Properties
Globularity: 0.145401	Sterimol/B1: 2.34705	Sterimol/B2: 2.91999	Sterimol/B3: 5.35595
Sterimol/B4: 6.97178	Sterimol/L: 14.7524

Surface and Volume Properties
Accessible surface: 540.354	Positive charged surface: 274.504	Negative charged surface: 265.85	Volume: 291
Hydrophobic surface: 376.601	Hydrophilic surface: 163.753

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00076305
ASINEX-ZINC00108837