MMsINC Database Search


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MMsINC code: MMs02974771

Type: Neutral
Formula: C₁₇H₁₉FN₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCCO)c1ccc(F)cc1

InChI:

InChI=1/C17H19FN2O4S/c18-15-6-8-16(9-7-15)25(23,24)20(13-17(22)19-10-11-21)12-14-4-2-1-3-5-14/h1-9,21H,10-13H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2155 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -3.33135	SlogP: 1.3915	Reactive groups: 0

Topological Properties
Globularity: 0.0819534	Sterimol/B1: 2.41234	Sterimol/B2: 3.65189	Sterimol/B3: 3.78538
Sterimol/B4: 9.07682	Sterimol/L: 15.1723

Surface and Volume Properties
Accessible surface: 582.586	Positive charged surface: 351.934	Negative charged surface: 230.651	Volume: 327
Hydrophobic surface: 456.837	Hydrophilic surface: 125.749

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.