MMsINC Database Search


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MMsINC code: MMs02132682

Type: Neutral
Formula: C₁₄H₁₂F₃NOS

SMILES:

s1cccc1CCNC(=O)c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C14H12F3NOS/c15-14(16,17)11-5-3-10(4-6-11)13(19)18-8-7-12-2-1-9-20-12/h1-6,9H,7-8H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.744 kcal/mol

Physical Properties
Molecular Weight: 299.316 g/mol	logS: -4.2236	SlogP: 4.05087	Reactive groups: 0

Topological Properties
Globularity: 0.0286348	Sterimol/B1: 2.76122	Sterimol/B2: 3.71524	Sterimol/B3: 4.02447
Sterimol/B4: 4.44388	Sterimol/L: 17.2938

Surface and Volume Properties
Accessible surface: 511.278	Positive charged surface: 217.195	Negative charged surface: 294.083	Volume: 253.5
Hydrophobic surface: 366.72	Hydrophilic surface: 144.558

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.