MMsINC Database Search


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MMsINC code: MMs00246792

Type: Neutral
Formula: C₂₂H₂₇FN₂O₄S₂

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCC2)cc1

InChI:

InChI=1/C22H27FN2O4S2/c23-19-9-7-18(8-10-19)17-25(20-5-1-2-6-20)31(28,29)22-13-11-21(12-14-22)30(26,27)24-15-3-4-16-24/h7-14,20H,1-6,15-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3062 kcal/mol

Physical Properties
Molecular Weight: 466.598 g/mol	logS: -4.78318	SlogP: 4.0101	Reactive groups: 0

Topological Properties
Globularity: 0.0602129	Sterimol/B1: 3.7173	Sterimol/B2: 4.82173	Sterimol/B3: 5.09034
Sterimol/B4: 5.50996	Sterimol/L: 18.7575

Surface and Volume Properties
Accessible surface: 675.384	Positive charged surface: 390.583	Negative charged surface: 284.801	Volume: 409.875
Hydrophobic surface: 568.384	Hydrophilic surface: 107

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.