MMsINC Database Search


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MMsINC code: MMs01462476

Type: Neutral
Formula: C₂₀H₂₂FNO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(Oc2c(C)c(ccc2C)C)=O)c(F)cc1

InChI:

InChI=1/C20H22FNO5S/c1-13-4-5-14(2)19(15(13)3)27-20(23)17-12-16(6-7-18(17)21)28(24,25)22-8-10-26-11-9-22/h4-7,12H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.02 kcal/mol

Physical Properties
Molecular Weight: 407.462 g/mol	logS: -4.79382	SlogP: 2.99106	Reactive groups: 0

Topological Properties
Globularity: 0.101635	Sterimol/B1: 2.72425	Sterimol/B2: 5.17911	Sterimol/B3: 5.52895
Sterimol/B4: 5.78895	Sterimol/L: 17.6604

Surface and Volume Properties
Accessible surface: 641.107	Positive charged surface: 388.51	Negative charged surface: 252.597	Volume: 362.625
Hydrophobic surface: 555.893	Hydrophilic surface: 85.214

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.