MMsINC Database Search


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MMsINC code: MMs01501519

Type: Neutral
Formula: C₁₉H₂₃FN₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC(C)c1ccc(F)cc1

InChI:

InChI=1/C19H23FN2O3S/c1-4-22(5-2)26(24,25)18-8-6-7-16(13-18)19(23)21-14(3)15-9-11-17(20)12-10-15/h6-14H,4-5H2,1-3H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3614 kcal/mol

Physical Properties
Molecular Weight: 378.468 g/mol	logS: -4.48908	SlogP: 3.4427	Reactive groups: 0

Topological Properties
Globularity: 0.048427	Sterimol/B1: 2.51689	Sterimol/B2: 2.566	Sterimol/B3: 5.21526
Sterimol/B4: 7.00428	Sterimol/L: 18.8996

Surface and Volume Properties
Accessible surface: 628.098	Positive charged surface: 344.887	Negative charged surface: 283.211	Volume: 352.125
Hydrophobic surface: 483.389	Hydrophilic surface: 144.709

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.