MMsINC Database Search


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MMsINC code: MMs02754055

Type: Neutral
Formula: C₁₉H₁₇F₃N₄O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1ccc(NC(=O)c2n(nc(c2)C(F)(F)F)C)cc1

InChI:

InChI=1/C19H17F3N4O3S/c1-12-5-3-4-6-15(12)25-30(28,29)14-9-7-13(8-10-14)23-18(27)16-11-17(19(20,21)22)24-26(16)2/h3-11,25H,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.157 kcal/mol

Physical Properties
Molecular Weight: 438.43 g/mol	logS: -4.86962	SlogP: 4.47112	Reactive groups: 0

Topological Properties
Globularity: 0.100752	Sterimol/B1: 2.36862	Sterimol/B2: 5.09324	Sterimol/B3: 5.52464
Sterimol/B4: 6.84298	Sterimol/L: 17.1844

Surface and Volume Properties
Accessible surface: 648.692	Positive charged surface: 302.472	Negative charged surface: 346.22	Volume: 356
Hydrophobic surface: 407.206	Hydrophilic surface: 241.486

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.