MMsINC Database Search


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MMsINC code: MMs02142876

Type: Neutral
Formula: C₁₇H₁₉FN₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccccc1F

InChI:

InChI=1/C17H19FN2O2S/c18-16-6-2-3-7-17(16)23(21,22)19-14-8-10-15(11-9-14)20-12-4-1-5-13-20/h2-3,6-11,19H,1,4-5,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6111 kcal/mol

Physical Properties
Molecular Weight: 334.415 g/mol	logS: -4.02326	SlogP: 3.6168	Reactive groups: 0

Topological Properties
Globularity: 0.127724	Sterimol/B1: 2.65983	Sterimol/B2: 2.91977	Sterimol/B3: 5.60052
Sterimol/B4: 6.67323	Sterimol/L: 14.6887

Surface and Volume Properties
Accessible surface: 544.376	Positive charged surface: 330.556	Negative charged surface: 213.82	Volume: 302.5
Hydrophobic surface: 454.592	Hydrophilic surface: 89.784

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.