MMsINC Database Search


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MMsINC code: MMs02068478

Type: Neutral
Formula: C₁₆H₂₂FNO₅S

SMILES:

S(=O)(=O)(NCC1OC2(OC1)CCCCC2)c1cc(F)c(OC)cc1

InChI:

InChI=1/C16H22FNO5S/c1-21-15-6-5-13(9-14(15)17)24(19,20)18-10-12-11-22-16(23-12)7-3-2-4-8-16/h5-6,9,12,18H,2-4,7-8,10-11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8789 kcal/mol

Physical Properties
Molecular Weight: 359.418 g/mol	logS: -3.52944	SlogP: 2.1884	Reactive groups: 0

Topological Properties
Globularity: 0.0696049	Sterimol/B1: 2.88894	Sterimol/B2: 3.01317	Sterimol/B3: 4.7716
Sterimol/B4: 6.15263	Sterimol/L: 18.6294

Surface and Volume Properties
Accessible surface: 597.343	Positive charged surface: 406.87	Negative charged surface: 190.473	Volume: 315.5
Hydrophobic surface: 498.014	Hydrophilic surface: 99.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.