MMsINC Database Search


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MMsINC code: MMs00219603

Type: Neutral
Formula: C₁₉H₂₂F₃N₃O₂S

SMILES:

S(CCC(=O)NC1CCCCCC1)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C19H22F3N3O2S/c20-19(21,22)16-12-14(15-8-5-10-27-15)24-18(25-16)28-11-9-17(26)23-13-6-3-1-2-4-7-13/h5,8,10,12-13H,1-4,6-7,9,11H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9595 kcal/mol

Physical Properties
Molecular Weight: 413.464 g/mol	logS: -7.12383	SlogP: 5.3881	Reactive groups: 0

Topological Properties
Globularity: 0.0223865	Sterimol/B1: 2.44762	Sterimol/B2: 2.99775	Sterimol/B3: 3.77217
Sterimol/B4: 7.06199	Sterimol/L: 21.6025

Surface and Volume Properties
Accessible surface: 676.467	Positive charged surface: 372.515	Negative charged surface: 303.952	Volume: 360.75
Hydrophobic surface: 466.419	Hydrophilic surface: 210.048

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.