MMsINC Database Search


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

MMsINC code: MMs00748666

Type: Ionized
Formula: C₁₅H₁₀FN₂O₃S-

SMILES:

S=C(Nc1cc(ccc1)C(=O)[O-])NC(=O)c1ccccc1F

InChI:

InChI=1/C15H11FN2O3S/c16-12-7-2-1-6-11(12)13(19)18-15(22)17-10-5-3-4-9(8-10)14(20)21/h1-8H,(H,20,21)(H2,17,18,19,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3687 kcal/mol

Physical Properties
Molecular Weight: 317.32 g/mol	logS: -5.34319	SlogP: 1.316	Reactive groups: 0

Topological Properties
Globularity: 0.0880448	Sterimol/B1: 2.25353	Sterimol/B2: 3.35286	Sterimol/B3: 5.36292
Sterimol/B4: 6.5136	Sterimol/L: 16.0924

Surface and Volume Properties
Accessible surface: 544.361	Positive charged surface: 229.265	Negative charged surface: 315.095	Volume: 273.25
Hydrophobic surface: 334.339	Hydrophilic surface: 210.022

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00748665
CHEMBRIDGE-ZINC02997872