MMsINC Database Search


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MMsINC code: MMs02772790

Type: Neutral
Formula: C₁₇H₁₇FN₂OS

SMILES:

S=C(N1CCN(CC1)c1ccccc1F)c1cc(O)ccc1

InChI:

InChI=1/C17H17FN2OS/c18-15-6-1-2-7-16(15)19-8-10-20(11-9-19)17(22)13-4-3-5-14(21)12-13/h1-7,12,21H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.686 kcal/mol

Physical Properties
Molecular Weight: 316.4 g/mol	logS: -4.70054	SlogP: 3.029	Reactive groups: 0

Topological Properties
Globularity: 0.123252	Sterimol/B1: 2.20976	Sterimol/B2: 3.36234	Sterimol/B3: 5.22844
Sterimol/B4: 6.34895	Sterimol/L: 15.629

Surface and Volume Properties
Accessible surface: 536.341	Positive charged surface: 308.269	Negative charged surface: 228.072	Volume: 292.5
Hydrophobic surface: 415.769	Hydrophilic surface: 120.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.