MMsINC Database Search


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MMsINC code: MMs00903235

Type: Neutral
Formula: C₂₀H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(NC1CCCC1)c1cc(ccc1F)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C20H23FN2O4S/c1-2-27-17-10-8-15(9-11-17)22-20(24)14-7-12-18(21)19(13-14)28(25,26)23-16-5-3-4-6-16/h7-13,16,23H,2-6H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0906 kcal/mol

Physical Properties
Molecular Weight: 406.478 g/mol	logS: -4.82134	SlogP: 3.6976	Reactive groups: 0

Topological Properties
Globularity: 0.0424719	Sterimol/B1: 2.86495	Sterimol/B2: 3.72218	Sterimol/B3: 4.37678
Sterimol/B4: 7.81031	Sterimol/L: 19.3201

Surface and Volume Properties
Accessible surface: 671.621	Positive charged surface: 406.476	Negative charged surface: 265.146	Volume: 364.5
Hydrophobic surface: 535.021	Hydrophilic surface: 136.6

Pharmacophoric Properties
Hydrogen bond donors: 2	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.