MMsINC Database Search


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MMsINC code: MMs01172120

Type: Neutral
Formula: C₁₇H₁₅F₂NOS

SMILES:

S1CCN(C(=O)Cc2ccc(F)cc2)C1c1cc(F)ccc1

InChI:

InChI=1/C17H15F2NOS/c18-14-6-4-12(5-7-14)10-16(21)20-8-9-22-17(20)13-2-1-3-15(19)11-13/h1-7,11,17H,8-10H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5356 kcal/mol

Physical Properties
Molecular Weight: 319.375 g/mol	logS: -4.8658	SlogP: 3.87697	Reactive groups: 0

Topological Properties
Globularity: 0.152628	Sterimol/B1: 2.86603	Sterimol/B2: 2.92617	Sterimol/B3: 4.92939
Sterimol/B4: 8.05187	Sterimol/L: 13.1175

Surface and Volume Properties
Accessible surface: 532.809	Positive charged surface: 286.168	Negative charged surface: 246.642	Volume: 290.125
Hydrophobic surface: 473.994	Hydrophilic surface: 58.815

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.