MMsINC Database Search


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MMsINC code: MMs01745504

Type: Neutral
Formula: C₁₅H₁₀FN₃OS

SMILES:

S1\C(=C/c2cccnc2)\C(=O)N=C1Nc1ccc(F)cc1

InChI:

InChI=1/C15H10FN3OS/c16-11-3-5-12(6-4-11)18-15-19-14(20)13(21-15)8-10-2-1-7-17-9-10/h1-9H,(H,18,19,20)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2614 kcal/mol

Physical Properties
Molecular Weight: 299.329 g/mol	logS: -4.04613	SlogP: 3.3031	Reactive groups: 0

Topological Properties
Globularity: 0.00933926	Sterimol/B1: 2.55922	Sterimol/B2: 2.58636	Sterimol/B3: 2.67019
Sterimol/B4: 6.25013	Sterimol/L: 16.9123

Surface and Volume Properties
Accessible surface: 503.414	Positive charged surface: 274.695	Negative charged surface: 228.719	Volume: 260
Hydrophobic surface: 375.619	Hydrophilic surface: 127.795

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.