MMsINC Database Search


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MMsINC code: MMs00212846

Type: Neutral
Formula: C₁₇H₁₈F₃N₃O₃S

SMILES:

S(CC(=O)N1CC(OC(C1)C)C)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C17H18F3N3O3S/c1-10-7-23(8-11(2)26-10)15(24)9-27-16-21-12(13-4-3-5-25-13)6-14(22-16)17(18,19)20/h3-6,10-11H,7-9H2,1-2H3/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8057 kcal/mol

Physical Properties
Molecular Weight: 401.409 g/mol	logS: -6.09546	SlogP: 3.7948	Reactive groups: 0

Topological Properties
Globularity: 0.0199914	Sterimol/B1: 2.68328	Sterimol/B2: 2.72694	Sterimol/B3: 3.34909
Sterimol/B4: 7.01171	Sterimol/L: 19.3104

Surface and Volume Properties
Accessible surface: 634.227	Positive charged surface: 332.397	Negative charged surface: 301.83	Volume: 338.5
Hydrophobic surface: 382.744	Hydrophilic surface: 251.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.