MMsINC Database Search


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

MMsINC code: MMs00109199

Type: Neutral
Formula: C₁₆H₁₂FN₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)\C(=C/c2ccc(F)cc2)\C#N)cc1

InChI:

InChI=1/C16H12FN3O3S/c17-13-3-1-11(2-4-13)9-12(10-18)16(21)20-14-5-7-15(8-6-14)24(19,22)23/h1-9H,(H,20,21)(H2,19,22,23)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5884 kcal/mol

Physical Properties
Molecular Weight: 345.354 g/mol	logS: -4.76924	SlogP: 2.01878	Reactive groups: 0

Topological Properties
Globularity: 0.0643435	Sterimol/B1: 2.45902	Sterimol/B2: 4.01894	Sterimol/B3: 4.95835
Sterimol/B4: 7.18254	Sterimol/L: 14.9765

Surface and Volume Properties
Accessible surface: 560.688	Positive charged surface: 271.607	Negative charged surface: 289.081	Volume: 289.75
Hydrophobic surface: 337.899	Hydrophilic surface: 222.789

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00109200
ASINEX-ZINC00287107