MMsINC Database Search


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MMsINC code: MMs01427275

Type: Neutral
Formula: C₁₈H₁₄F₃NO₂S

SMILES:

S(=O)(=O)(N(C)c1cc2c(cc1)cccc2)c1ccccc1C(F)(F)F

InChI:

InChI=1/C18H14F3NO2S/c1-22(15-11-10-13-6-2-3-7-14(13)12-15)25(23,24)17-9-5-4-8-16(17)18(19,20)21/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2892 kcal/mol

Physical Properties
Molecular Weight: 365.375 g/mol	logS: -6.05673	SlogP: 4.9952	Reactive groups: 0

Topological Properties
Globularity: 0.131909	Sterimol/B1: 2.16207	Sterimol/B2: 4.1345	Sterimol/B3: 4.69503
Sterimol/B4: 7.33743	Sterimol/L: 14.9679

Surface and Volume Properties
Accessible surface: 528.634	Positive charged surface: 242.112	Negative charged surface: 276.816	Volume: 303.875
Hydrophobic surface: 407.126	Hydrophilic surface: 121.508

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.