MMsINC Database Search


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MMsINC code: MMs00894496

Type: Neutral
Formula: C₁₈H₁₈F₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1c(F)cccc1F)c1ccc(OC)cc1

InChI:

InChI=1/C18H18F2N2O4S/c1-26-13-5-7-14(8-6-13)27(24,25)22-11-9-21(10-12-22)18(23)17-15(19)3-2-4-16(17)20/h2-8H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6496 kcal/mol

Physical Properties
Molecular Weight: 396.414 g/mol	logS: -3.9221	SlogP: 2.1201	Reactive groups: 0

Topological Properties
Globularity: 0.083725	Sterimol/B1: 2.74984	Sterimol/B2: 3.65204	Sterimol/B3: 5.80791
Sterimol/B4: 5.95464	Sterimol/L: 17.8821

Surface and Volume Properties
Accessible surface: 605.3	Positive charged surface: 348.555	Negative charged surface: 256.745	Volume: 332.125
Hydrophobic surface: 511.474	Hydrophilic surface: 93.826

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.