MMsINC Database Search


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MMsINC code: MMs01434498

Type: Neutral
Formula: C₁₉H₁₆F₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1oc2c(c1)cccc2)c1c(F)cccc1F

InChI:

InChI=1/C19H16F2N2O4S/c20-14-5-3-6-15(21)18(14)28(25,26)23-10-8-22(9-11-23)19(24)17-12-13-4-1-2-7-16(13)27-17/h1-7,12H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.172 kcal/mol

Physical Properties
Molecular Weight: 406.409 g/mol	logS: -5.46997	SlogP: 2.8577	Reactive groups: 0

Topological Properties
Globularity: 0.0673853	Sterimol/B1: 2.98325	Sterimol/B2: 3.68939	Sterimol/B3: 4.82961
Sterimol/B4: 6.33455	Sterimol/L: 17.581

Surface and Volume Properties
Accessible surface: 601.457	Positive charged surface: 330.584	Negative charged surface: 265.688	Volume: 335.75
Hydrophobic surface: 516.202	Hydrophilic surface: 85.255

Pharmacophoric Properties
Hydrogen bond donors: 0	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.