MMsINC Database Search


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MMsINC code: MMs01494583

Type: Neutral
Formula: C₁₉H₂₃FN₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(=O)NCc1ccc(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1231 kcal/mol

Physical Properties
Molecular Weight: 378.468 g/mol	logS: -4.32234	SlogP: 3.36102	Reactive groups: 0

Topological Properties
Globularity: 0.087999	Sterimol/B1: 2.50926	Sterimol/B2: 2.51663	Sterimol/B3: 6.02881
Sterimol/B4: 7.64702	Sterimol/L: 17.5832

Surface and Volume Properties
Accessible surface: 629.551	Positive charged surface: 361.007	Negative charged surface: 268.544	Volume: 352.25
Hydrophobic surface: 502.349	Hydrophilic surface: 127.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.