MMsINC Database Search


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MMsINC code: MMs03791234

Type: Neutral
Formula: C₁₀H₉F₃N₂S

SMILES:

S1CCN=C1Nc1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C10H9F3N2S/c11-10(12,13)7-1-3-8(4-2-7)15-9-14-5-6-16-9/h1-4H,5-6H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2365 kcal/mol

Physical Properties
Molecular Weight: 246.256 g/mol	logS: -3.93497	SlogP: 3.5316	Reactive groups: 0

Topological Properties
Globularity: 0.0425775	Sterimol/B1: 2.24916	Sterimol/B2: 2.67427	Sterimol/B3: 3.51365
Sterimol/B4: 5.17384	Sterimol/L: 12.9463

Surface and Volume Properties
Accessible surface: 415.072	Positive charged surface: 212.771	Negative charged surface: 202.301	Volume: 199.5
Hydrophobic surface: 232.03	Hydrophilic surface: 183.042

Pharmacophoric Properties
Hydrogen bond donors: 1	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.