MMsINC Database Search


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MMsINC code: MMs01627655

Type: Neutral
Formula: C₁₆H₁₆F₂N₂O₄S₂

SMILES:

s1cccc1S(=O)(=O)N1CCN(CC1)C(=O)c1ccc(OC(F)F)cc1

InChI:

InChI=1/C16H16F2N2O4S2/c17-16(18)24-13-5-3-12(4-6-13)15(21)19-7-9-20(10-8-19)26(22,23)14-2-1-11-25-14/h1-6,11,16H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3442 kcal/mol

Physical Properties
Molecular Weight: 402.442 g/mol	logS: -3.38102	SlogP: 2.9161	Reactive groups: 0

Topological Properties
Globularity: 0.0937643	Sterimol/B1: 2.49066	Sterimol/B2: 3.33204	Sterimol/B3: 5.04263
Sterimol/B4: 7.22465	Sterimol/L: 17.3545

Surface and Volume Properties
Accessible surface: 592.906	Positive charged surface: 297.282	Negative charged surface: 295.624	Volume: 322.375
Hydrophobic surface: 418.068	Hydrophilic surface: 174.838

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.