MMsINC Database Search


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MMsINC code: MMs00045705

Type: Neutral
Formula: C₁₂H₉F₃N₂S

SMILES:

S(Cc1ccccc1)c1nc(ccn1)C(F)(F)F

InChI:

InChI=1/C12H9F3N2S/c13-12(14,15)10-6-7-16-11(17-10)18-8-9-4-2-1-3-5-9/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5 kcal/mol

Physical Properties
Molecular Weight: 270.278 g/mol	logS: -4.88825	SlogP: 4.3656	Reactive groups: 0

Topological Properties
Globularity: 0.0701556	Sterimol/B1: 3.5351	Sterimol/B2: 3.61706	Sterimol/B3: 3.61988
Sterimol/B4: 4.78727	Sterimol/L: 15.3296

Surface and Volume Properties
Accessible surface: 469.409	Positive charged surface: 215.364	Negative charged surface: 254.045	Volume: 226
Hydrophobic surface: 298.449	Hydrophilic surface: 170.96

Pharmacophoric Properties
Hydrogen bond donors: 0	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.