MMsINC Database Search


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MMsINC code: MMs02814884

Type: Neutral
Formula: C₈H₄F₃N₃OS

SMILES:

s1c2ncccc2nc1NC(=O)C(F)(F)F

InChI:

InChI=1/C8H4F3N3OS/c9-8(10,11)6(15)14-7-13-4-2-1-3-12-5(4)16-7/h1-3H,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6017 kcal/mol

Physical Properties
Molecular Weight: 247.2 g/mol	logS: -3.46317	SlogP: 2.612	Reactive groups: 0

Topological Properties
Globularity: 0.0117058	Sterimol/B1: 2.63641	Sterimol/B2: 2.63973	Sterimol/B3: 3.30596
Sterimol/B4: 4.09103	Sterimol/L: 13.1234

Surface and Volume Properties
Accessible surface: 389.132	Positive charged surface: 159.911	Negative charged surface: 229.221	Volume: 177.625
Hydrophobic surface: 167.14	Hydrophilic surface: 221.992

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.