MMsINC Database Search


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MMsINC code: MMs01349557

Type: Neutral
Formula: C₁₃H₈F₃N₃S

SMILES:

s1c2ncnc(Nc3cc(ccc3)C(F)(F)F)c2cc1

InChI:

InChI=1/C13H8F3N3S/c14-13(15,16)8-2-1-3-9(6-8)19-11-10-4-5-20-12(10)18-7-17-11/h1-7H,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.767 kcal/mol

Physical Properties
Molecular Weight: 295.288 g/mol	logS: -5.5408	SlogP: 4.7652	Reactive groups: 0

Topological Properties
Globularity: 0.0439748	Sterimol/B1: 2.45356	Sterimol/B2: 2.47732	Sterimol/B3: 3.98179
Sterimol/B4: 6.6491	Sterimol/L: 13.7959

Surface and Volume Properties
Accessible surface: 456.942	Positive charged surface: 183.073	Negative charged surface: 267.78	Volume: 235.625
Hydrophobic surface: 280.214	Hydrophilic surface: 176.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.