MMsINC Database Search


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

MMsINC code: MMs00521591

Type: Neutral
Formula: C₁₃H₁₀FN₃O₂S

SMILES:

S(=O)(=O)(Nc1c2[nH]ncc2ccc1)c1ccc(F)cc1

InChI:

InChI=1/C13H10FN3O2S/c14-10-4-6-11(7-5-10)20(18,19)17-12-3-1-2-9-8-15-16-13(9)12/h1-8,17H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0293 kcal/mol

Physical Properties
Molecular Weight: 291.306 g/mol	logS: -3.62442	SlogP: 2.5028	Reactive groups: 0

Topological Properties
Globularity: 0.319835	Sterimol/B1: 2.62509	Sterimol/B2: 3.62725	Sterimol/B3: 5.02212
Sterimol/B4: 5.83114	Sterimol/L: 11.4498

Surface and Volume Properties
Accessible surface: 459.383	Positive charged surface: 230.666	Negative charged surface: 223.844	Volume: 239.875
Hydrophobic surface: 327.593	Hydrophilic surface: 131.79

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.