MMsINC Database Search


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MMsINC code: MMs01637375

Type: Neutral
Formula: C₁₉H₂₀FNO₅S

SMILES:

S(=O)(=O)(NCCC(OCC(=O)c1ccc(F)cc1)=O)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2299 kcal/mol

Physical Properties
Molecular Weight: 393.435 g/mol	logS: -4.85502	SlogP: 2.53704	Reactive groups: 1

Topological Properties
Globularity: 0.0375818	Sterimol/B1: 2.47652	Sterimol/B2: 2.56106	Sterimol/B3: 5.41531
Sterimol/B4: 7.84892	Sterimol/L: 19.6101

Surface and Volume Properties
Accessible surface: 665.658	Positive charged surface: 352.917	Negative charged surface: 312.742	Volume: 345.875
Hydrophobic surface: 506.638	Hydrophilic surface: 159.02

Pharmacophoric Properties
Hydrogen bond donors: 1	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.