MMsINC Database Search


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MMsINC code: MMs00577990

Type: Neutral
Formula: C₂₁H₂₀FNO₄S

SMILES:

S(=O)(=O)(N1CC(OCC1)COc1ccccc1)c1c2c(cccc2)c(F)cc1

InChI:

InChI=1/C21H20FNO4S/c22-20-10-11-21(19-9-5-4-8-18(19)20)28(24,25)23-12-13-26-17(14-23)15-27-16-6-2-1-3-7-16/h1-11,17H,12-15H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.245 kcal/mol

Physical Properties
Molecular Weight: 401.458 g/mol	logS: -5.6075	SlogP: 3.4474	Reactive groups: 0

Topological Properties
Globularity: 0.116462	Sterimol/B1: 3.09415	Sterimol/B2: 3.44761	Sterimol/B3: 4.94833
Sterimol/B4: 7.14026	Sterimol/L: 18.0248

Surface and Volume Properties
Accessible surface: 633.099	Positive charged surface: 352.665	Negative charged surface: 269.703	Volume: 357.5
Hydrophobic surface: 569.26	Hydrophilic surface: 63.839

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.