MMsINC Database Search


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

MMsINC code: MMs02209272

Type: Neutral
Formula: C₁₉H₁₃FN₂O₂S

SMILES:

S1\C(\NC(=O)C1c1oc(cc1)-c1ccc(F)cc1)=N/c1ccccc1

InChI:

InChI=1/C19H13FN2O2S/c20-13-8-6-12(7-9-13)15-10-11-16(24-15)17-18(23)22-19(25-17)21-14-4-2-1-3-5-14/h1-11,17H,(H,21,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2389 kcal/mol

Physical Properties
Molecular Weight: 352.389 g/mol	logS: -7.47536	SlogP: 4.773	Reactive groups: 0

Topological Properties
Globularity: 0.103432	Sterimol/B1: 2.65992	Sterimol/B2: 3.14749	Sterimol/B3: 5.61208
Sterimol/B4: 7.12244	Sterimol/L: 15.5711

Surface and Volume Properties
Accessible surface: 594.818	Positive charged surface: 293.809	Negative charged surface: 301.009	Volume: 311.625
Hydrophobic surface: 474.002	Hydrophilic surface: 120.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.