MMsINC Database Search


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MMsINC code: MMs03006379

Type: Neutral
Formula: C₁₅H₁₂F₃NS

SMILES:

S(C\C=C\c1ccccc1)c1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C15H12F3NS/c16-15(17,18)13-8-9-14(19-11-13)20-10-4-7-12-5-2-1-3-6-12/h1-9,11H,10H2/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9681 kcal/mol

Physical Properties
Molecular Weight: 295.328 g/mol	logS: -4.78967	SlogP: 5.2174	Reactive groups: 0

Topological Properties
Globularity: 0.0294177	Sterimol/B1: 2.92411	Sterimol/B2: 3.20259	Sterimol/B3: 3.50859
Sterimol/B4: 3.85913	Sterimol/L: 17.8316

Surface and Volume Properties
Accessible surface: 526.646	Positive charged surface: 237.876	Negative charged surface: 288.771	Volume: 259.75
Hydrophobic surface: 362.658	Hydrophilic surface: 163.988

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.