MMsINC Database Search


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MMsINC code: MMs01266372

Type: Neutral
Formula: C₁₆H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(NCC(=O)NC(C)c1ccccc1)c1ccccc1F

InChI:

InChI=1/C16H17FN2O3S/c1-12(13-7-3-2-4-8-13)19-16(20)11-18-23(21,22)15-10-6-5-9-14(15)17/h2-10,12,18H,11H2,1H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7272 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -3.78552	SlogP: 2.0769	Reactive groups: 0

Topological Properties
Globularity: 0.0643064	Sterimol/B1: 2.33173	Sterimol/B2: 3.0177	Sterimol/B3: 4.2168
Sterimol/B4: 6.9812	Sterimol/L: 15.9219

Surface and Volume Properties
Accessible surface: 576.069	Positive charged surface: 294.086	Negative charged surface: 281.983	Volume: 298.5
Hydrophobic surface: 431.849	Hydrophilic surface: 144.22

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.