MMsINC Database Search


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MMsINC code: MMs01649679

Type: Neutral
Formula: C₁₈H₁₆F₃N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(F)(F)F)c1[nH]c2cc(OCC)ccc2n1

InChI:

InChI=1/C18H16F3N3O2S/c1-2-26-13-7-8-14-15(9-13)24-17(23-14)27-10-16(25)22-12-5-3-11(4-6-12)18(19,20)21/h3-9H,2,10H2,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3153 kcal/mol

Physical Properties
Molecular Weight: 395.405 g/mol	logS: -6.85829	SlogP: 5.0227	Reactive groups: 0

Topological Properties
Globularity: 0.00762442	Sterimol/B1: 2.67332	Sterimol/B2: 2.71725	Sterimol/B3: 3.77186
Sterimol/B4: 4.33314	Sterimol/L: 22.8511

Surface and Volume Properties
Accessible surface: 648.716	Positive charged surface: 338.867	Negative charged surface: 309.849	Volume: 334
Hydrophobic surface: 384.8	Hydrophilic surface: 263.916

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.