MMsINC Database Search


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MMsINC code: MMs03038456

Type: Neutral
Formula: C₁₈H₁₅F₃N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc2c([nH]c(-c3ccc(cc3)C(F)(F)F)c2C=O)cc1

InChI:

InChI=1/C18H15F3N2O3S/c1-23(2)27(25,26)13-7-8-16-14(9-13)15(10-24)17(22-16)11-3-5-12(6-4-11)18(19,20)21/h3-10,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7391 kcal/mol

Physical Properties
Molecular Weight: 396.389 g/mol	logS: -5.04618	SlogP: 4.228	Reactive groups: 1

Topological Properties
Globularity: 0.0509746	Sterimol/B1: 2.38013	Sterimol/B2: 2.57259	Sterimol/B3: 4.76412
Sterimol/B4: 6.43971	Sterimol/L: 18.0039

Surface and Volume Properties
Accessible surface: 594.765	Positive charged surface: 305.432	Negative charged surface: 283.843	Volume: 324.375
Hydrophobic surface: 368.045	Hydrophilic surface: 226.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.