MMsINC Database Search


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MMsINC code: MMs02592575

Type: Neutral
Formula: C₁₅H₁₀FN₃OS

SMILES:

S\1\C(=C\c2cccnc2)\C(=O)N/C/1=N/c1ccccc1F

InChI:

InChI=1/C15H10FN3OS/c16-11-5-1-2-6-12(11)18-15-19-14(20)13(21-15)8-10-4-3-7-17-9-10/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)=81.9867 kcal/mol

Physical Properties
Molecular Weight: 299.329 g/mol	logS: -4.04613	SlogP: 3.1123	Reactive groups: 0

Topological Properties
Globularity: 0.0483543	Sterimol/B1: 2.31738	Sterimol/B2: 3.30174	Sterimol/B3: 3.84084
Sterimol/B4: 7.60727	Sterimol/L: 13.5612

Surface and Volume Properties
Accessible surface: 495.882	Positive charged surface: 282.12	Negative charged surface: 213.762	Volume: 259.375
Hydrophobic surface: 367.013	Hydrophilic surface: 128.869

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.