MMsINC Database Search


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MMsINC code: MMs01760488

Type: Neutral
Formula: C₁₈H₂₀FNO₄S

SMILES:

S(=O)(=O)(N1CCc2c(cc(OC)c(OC)c2)C1C)c1ccc(F)cc1

InChI:

InChI=1/C18H20FNO4S/c1-12-16-11-18(24-3)17(23-2)10-13(16)8-9-20(12)25(21,22)15-6-4-14(19)5-7-15/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.225 kcal/mol

Physical Properties
Molecular Weight: 365.425 g/mol	logS: -3.97316	SlogP: 3.24637	Reactive groups: 0

Topological Properties
Globularity: 0.345755	Sterimol/B1: 2.24538	Sterimol/B2: 3.30699	Sterimol/B3: 6.44449
Sterimol/B4: 8.33026	Sterimol/L: 12.5834

Surface and Volume Properties
Accessible surface: 570.849	Positive charged surface: 371.33	Negative charged surface: 199.518	Volume: 323.625
Hydrophobic surface: 481.415	Hydrophilic surface: 89.434

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.