MMsINC Database Search


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MMsINC code: MMs00357878

Type: Neutral
Formula: C₁₇H₂₀F₃N₃O₂S

SMILES:

S(CCCC(=O)NCCCC)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C17H20F3N3O2S/c1-2-3-8-21-15(24)7-5-10-26-16-22-12(13-6-4-9-25-13)11-14(23-16)17(18,19)20/h4,6,9,11H,2-3,5,7-8,10H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8055 kcal/mol

Physical Properties
Molecular Weight: 387.426 g/mol	logS: -6.38344	SlogP: 4.8555	Reactive groups: 0

Topological Properties
Globularity: 0.00830161	Sterimol/B1: 2.37594	Sterimol/B2: 2.81443	Sterimol/B3: 4.85241
Sterimol/B4: 4.97616	Sterimol/L: 23.4114

Surface and Volume Properties
Accessible surface: 682.93	Positive charged surface: 381.722	Negative charged surface: 301.208	Volume: 341.125
Hydrophobic surface: 432.176	Hydrophilic surface: 250.754

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.