MMsINC Database Search


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MMsINC code: MMs00144958

Type: Neutral
Formula: C₁₉H₁₆F₃N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1C)C)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4708 kcal/mol

Physical Properties
Molecular Weight: 407.416 g/mol	logS: -7.7138	SlogP: 5.41454	Reactive groups: 0

Topological Properties
Globularity: 0.0139906	Sterimol/B1: 3.04346	Sterimol/B2: 3.39693	Sterimol/B3: 3.45188
Sterimol/B4: 6.92957	Sterimol/L: 20.9177

Surface and Volume Properties
Accessible surface: 666.294	Positive charged surface: 313.617	Negative charged surface: 352.676	Volume: 347
Hydrophobic surface: 456.787	Hydrophilic surface: 209.507

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.