MMsINC Database Search


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MMsINC code: MMs02145197

Type: Neutral
Formula: C₁₀H₁₀F₃NOS

SMILES:

S(Cc1cc(ccc1)C(F)(F)F)CC(=O)N

InChI:

InChI=1/C10H10F3NOS/c11-10(12,13)8-3-1-2-7(4-8)5-16-6-9(14)15/h1-4H,5-6H2,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.105 kcal/mol

Physical Properties
Molecular Weight: 249.256 g/mol	logS: -3.68543	SlogP: 3.0018	Reactive groups: 0

Topological Properties
Globularity: 0.0592091	Sterimol/B1: 2.44753	Sterimol/B2: 3.3021	Sterimol/B3: 3.50623
Sterimol/B4: 5.97782	Sterimol/L: 14.2796

Surface and Volume Properties
Accessible surface: 439.267	Positive charged surface: 207.507	Negative charged surface: 231.76	Volume: 202.375
Hydrophobic surface: 193.293	Hydrophilic surface: 245.974

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.