MMsINC Database Search


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MMsINC code: MMs00212900

Type: Neutral
Formula: C₁₉H₁₆F₃N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1CC)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C19H16F3N3O2S/c1-2-12-6-3-4-7-13(12)23-17(26)11-28-18-24-14(15-8-5-9-27-15)10-16(25-18)19(20,21)22/h3-10H,2,11H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9472 kcal/mol

Physical Properties
Molecular Weight: 407.416 g/mol	logS: -7.7551	SlogP: 5.36007	Reactive groups: 0

Topological Properties
Globularity: 0.0156901	Sterimol/B1: 3.04681	Sterimol/B2: 3.16753	Sterimol/B3: 3.40455
Sterimol/B4: 7.4629	Sterimol/L: 19.7103

Surface and Volume Properties
Accessible surface: 658.31	Positive charged surface: 306.84	Negative charged surface: 351.47	Volume: 345.25
Hydrophobic surface: 431.71	Hydrophilic surface: 226.6

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.