MMsINC Database Search


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MMsINC code: MMs01511538

Type: Neutral
Formula: C₁₉H₂₀FNO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(Oc2cc(C)c(cc2)C)=O)c(F)cc1

InChI:

InChI=1/C19H20FNO5S/c1-13-3-4-15(11-14(13)2)26-19(22)17-12-16(5-6-18(17)20)27(23,24)21-7-9-25-10-8-21/h3-6,11-12H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8629 kcal/mol

Physical Properties
Molecular Weight: 393.435 g/mol	logS: -4.9468	SlogP: 2.68264	Reactive groups: 0

Topological Properties
Globularity: 0.0676618	Sterimol/B1: 3.21367	Sterimol/B2: 4.21977	Sterimol/B3: 5.00398
Sterimol/B4: 7.133	Sterimol/L: 17.8773

Surface and Volume Properties
Accessible surface: 626.011	Positive charged surface: 384.233	Negative charged surface: 241.779	Volume: 345.125
Hydrophobic surface: 529.477	Hydrophilic surface: 96.534

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.