MMsINC Database Search


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MMsINC code: MMs01278773

Type: Neutral
Formula: C₂₀H₂₂FNO₄S

SMILES:

S(CCC(NC(=O)c1ccccc1OC)C(OCc1ccccc1F)=O)C

InChI:

InChI=1/C20H22FNO4S/c1-25-18-10-6-4-8-15(18)19(23)22-17(11-12-27-2)20(24)26-13-14-7-3-5-9-16(14)21/h3-10,17H,11-13H2,1-2H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3877 kcal/mol

Physical Properties
Molecular Weight: 391.463 g/mol	logS: -5.24609	SlogP: 3.6956	Reactive groups: 0

Topological Properties
Globularity: 0.0554026	Sterimol/B1: 2.12961	Sterimol/B2: 5.89147	Sterimol/B3: 5.96012
Sterimol/B4: 6.25826	Sterimol/L: 18.106

Surface and Volume Properties
Accessible surface: 685.821	Positive charged surface: 406.277	Negative charged surface: 279.544	Volume: 363.125
Hydrophobic surface: 590.474	Hydrophilic surface: 95.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.