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MMsINC code: MMs00438458

Type: Neutral
Formula: C₁₆H₁₇F₃N₄O₂S

SMILES:

S(CC(=O)N1CCN(CC1)C)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C16H17F3N4O2S/c1-22-4-6-23(7-5-22)14(24)10-26-15-20-11(12-3-2-8-25-12)9-13(21-15)16(17,18)19/h2-3,8-9H,4-7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8774 kcal/mol

Physical Properties
Molecular Weight: 386.398 g/mol	logS: -5.19629	SlogP: 2.933	Reactive groups: 0

Topological Properties
Globularity: 0.0243824	Sterimol/B1: 2.53765	Sterimol/B2: 4.11166	Sterimol/B3: 4.59988
Sterimol/B4: 5.24577	Sterimol/L: 19.4158

Surface and Volume Properties
Accessible surface: 615.837	Positive charged surface: 356.568	Negative charged surface: 259.268	Volume: 322.625
Hydrophobic surface: 409.38	Hydrophilic surface: 206.457

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00438459
ASINEX-ZINC05027102