MMsINC Database Search


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MMsINC code: MMs01633040

Type: Neutral
Formula: C₁₉H₂₀F₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(F)ccc1C)c1ccc(F)cc1

InChI:

InChI=1/C19H20F2N2O3S/c1-13-2-3-16(21)12-18(13)22-19(24)14-8-10-23(11-9-14)27(25,26)17-6-4-15(20)5-7-17/h2-7,12,14H,8-11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2743 kcal/mol

Physical Properties
Molecular Weight: 394.442 g/mol	logS: -4.35416	SlogP: 3.31262	Reactive groups: 0

Topological Properties
Globularity: 0.171479	Sterimol/B1: 2.10671	Sterimol/B2: 4.76322	Sterimol/B3: 5.88109
Sterimol/B4: 6.89366	Sterimol/L: 15.0999

Surface and Volume Properties
Accessible surface: 606.394	Positive charged surface: 328.343	Negative charged surface: 278.051	Volume: 340.875
Hydrophobic surface: 522.84	Hydrophilic surface: 83.554

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.