MMsINC Database Search


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MMsINC code: MMs02171459

Type: Neutral
Formula: C₈H₈F₃N₃OS

SMILES:

S(C/C(=N\O)/N)c1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C8H8F3N3OS/c9-8(10,11)5-1-2-7(13-3-5)16-4-6(12)14-15/h1-3,15H,4H2,(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0169 kcal/mol

Physical Properties
Molecular Weight: 251.232 g/mol	logS: -2.60973	SlogP: 2.2504	Reactive groups: 0

Topological Properties
Globularity: 0.0136283	Sterimol/B1: 2.3762	Sterimol/B2: 2.81349	Sterimol/B3: 2.90867
Sterimol/B4: 4.81803	Sterimol/L: 14.034

Surface and Volume Properties
Accessible surface: 423.658	Positive charged surface: 213.262	Negative charged surface: 210.397	Volume: 192.25
Hydrophobic surface: 142.207	Hydrophilic surface: 281.451

Pharmacophoric Properties
Hydrogen bond donors: 2	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.