MMsINC Database Search


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MMsINC code: MMs03444227

Type: Neutral
Formula: C₁₅H₁₄F₃NOS

SMILES:

S(CC)C1=CN(C=C(C1=O)c1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C15H14F3NOS/c1-3-21-13-9-19(2)8-12(14(13)20)10-5-4-6-11(7-10)15(16,17)18/h4-9H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2302 kcal/mol

Physical Properties
Molecular Weight: 313.343 g/mol	logS: -4.73244	SlogP: 4.4668	Reactive groups: 1

Topological Properties
Globularity: 0.074184	Sterimol/B1: 2.60023	Sterimol/B2: 3.41881	Sterimol/B3: 4.32194
Sterimol/B4: 7.30455	Sterimol/L: 15.7364

Surface and Volume Properties
Accessible surface: 528.598	Positive charged surface: 271.597	Negative charged surface: 257.001	Volume: 271.75
Hydrophobic surface: 336.995	Hydrophilic surface: 191.603

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.