MMsINC Database Search


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MMsINC code: MMs00109200

Type: Ionized
Formula: C₁₆H₁₁FN₃O₃S-

SMILES:

S(=O)([O-])(=[NH])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,(H3,19,20,21,22,23)/p-1/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2568 kcal/mol

Physical Properties
Molecular Weight: 344.346 g/mol	logS: -4.79363	SlogP: 2.34298	Reactive groups: 0

Topological Properties
Globularity: 0.0719894	Sterimol/B1: 2.25605	Sterimol/B2: 4.42426	Sterimol/B3: 4.56867
Sterimol/B4: 7.23317	Sterimol/L: 15.8902

Surface and Volume Properties
Accessible surface: 567.383	Positive charged surface: 235.677	Negative charged surface: 331.705	Volume: 294
Hydrophobic surface: 358.984	Hydrophilic surface: 208.399

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs00109199
ASINEX-ZINC00287107