MMsINC Database Search


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MMsINC code: MMs02059587

Type: Neutral
Formula: C₁₈H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1CNC(=O)c1ccc(F)cc1)c1ccccc1

InChI:

InChI=1/C18H19FN2O3S/c19-15-10-8-14(9-11-15)18(22)20-13-16-5-4-12-21(16)25(23,24)17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13H2,(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8951 kcal/mol

Physical Properties
Molecular Weight: 362.425 g/mol	logS: -4.08627	SlogP: 2.4088	Reactive groups: 0

Topological Properties
Globularity: 0.130414	Sterimol/B1: 2.77816	Sterimol/B2: 4.07	Sterimol/B3: 4.51323
Sterimol/B4: 5.76897	Sterimol/L: 17.3461

Surface and Volume Properties
Accessible surface: 577.959	Positive charged surface: 312.594	Negative charged surface: 265.365	Volume: 324
Hydrophobic surface: 497.93	Hydrophilic surface: 80.029

Pharmacophoric Properties
Hydrogen bond donors: 1	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.