MMsINC Database Search


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MMsINC code: MMs01922432

Type: Neutral
Formula: C₁₉H₁₉F₃N₂O₂S

SMILES:

S=C(N1CCN(CC1)c1cc(ccc1)C(F)(F)F)c1cc(OC)c(O)cc1

InChI:

InChI=1/C19H19F3N2O2S/c1-26-17-11-13(5-6-16(17)25)18(27)24-9-7-23(8-10-24)15-4-2-3-14(12-15)19(20,21)22/h2-6,11-12,25H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.847 kcal/mol

Physical Properties
Molecular Weight: 396.433 g/mol	logS: -5.51249	SlogP: 4.2288	Reactive groups: 0

Topological Properties
Globularity: 0.103009	Sterimol/B1: 2.21938	Sterimol/B2: 4.4207	Sterimol/B3: 5.56925
Sterimol/B4: 6.38068	Sterimol/L: 16.5514

Surface and Volume Properties
Accessible surface: 617.664	Positive charged surface: 340.561	Negative charged surface: 277.103	Volume: 339.5
Hydrophobic surface: 387.408	Hydrophilic surface: 230.256

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.