MMsINC Database Search


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MMsINC code: MMs00015108

Type: Neutral
Formula: C₁₀H₁₁F₃N₂S

SMILES:

S(CC)C(Nc1ccc(cc1)C(F)(F)F)=N

InChI:

InChI=1/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1128 kcal/mol

Physical Properties
Molecular Weight: 248.272 g/mol	logS: -4.21933	SlogP: 4.11667	Reactive groups: 0

Topological Properties
Globularity: 0.025106	Sterimol/B1: 2.60906	Sterimol/B2: 2.71804	Sterimol/B3: 3.48662
Sterimol/B4: 4.26404	Sterimol/L: 14.6689

Surface and Volume Properties
Accessible surface: 441.138	Positive charged surface: 207.025	Negative charged surface: 234.113	Volume: 208
Hydrophobic surface: 222.492	Hydrophilic surface: 218.646

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