MMsINC Database Search


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MMsINC code: MMs00251787

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NCc1ccc(OC)cc1)c1ccc(F)cc1

InChI:

InChI=1/C19H21FN2O4S/c1-26-16-8-4-14(5-9-16)13-21-19(23)18-3-2-12-22(18)27(24,25)17-10-6-15(20)7-11-17/h4-11,18H,2-3,12-13H2,1H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6652 kcal/mol

Physical Properties
Molecular Weight: 392.451 g/mol	logS: -4.13665	SlogP: 2.5702	Reactive groups: 0

Topological Properties
Globularity: 0.0698998	Sterimol/B1: 3.15579	Sterimol/B2: 4.56956	Sterimol/B3: 4.74551
Sterimol/B4: 7.28454	Sterimol/L: 17.1

Surface and Volume Properties
Accessible surface: 639.871	Positive charged surface: 394.422	Negative charged surface: 245.449	Volume: 350
Hydrophobic surface: 553.806	Hydrophilic surface: 86.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.