MMsINC Database Search


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MMsINC code: MMs01136931

Type: Neutral
Formula: C₂₃H₁₈F₃NOS

SMILES:

S1CCN(C(=O)c2ccc(cc2)-c2ccccc2)C1c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C23H18F3NOS/c24-23(25,26)20-12-10-19(11-13-20)22-27(14-15-29-22)21(28)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-13,22H,14-15H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.082 kcal/mol

Physical Properties
Molecular Weight: 413.463 g/mol	logS: -7.6973	SlogP: 6.6672	Reactive groups: 0

Topological Properties
Globularity: 0.0880585	Sterimol/B1: 3.52852	Sterimol/B2: 4.32557	Sterimol/B3: 4.81681
Sterimol/B4: 6.64789	Sterimol/L: 18.6893

Surface and Volume Properties
Accessible surface: 642.771	Positive charged surface: 281.867	Negative charged surface: 349.724	Volume: 367
Hydrophobic surface: 475.963	Hydrophilic surface: 166.808

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.