MMsINC Database Search


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MMsINC code: MMs00904044

Type: Neutral
Formula: C₂₀H₂₅FN₂O₄S

SMILES:

S(=O)(=O)(N(CCCC)CC)c1cc(C(=O)Nc2ccc(OC)cc2)c(F)cc1

InChI:

InChI=1/C20H25FN2O4S/c1-4-6-13-23(5-2)28(25,26)17-11-12-19(21)18(14-17)20(24)22-15-7-9-16(27-3)10-8-15/h7-12,14H,4-6,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9249 kcal/mol

Physical Properties
Molecular Weight: 408.494 g/mol	logS: -4.9852	SlogP: 3.8973	Reactive groups: 0

Topological Properties
Globularity: 0.0855441	Sterimol/B1: 2.4403	Sterimol/B2: 2.45356	Sterimol/B3: 5.86905
Sterimol/B4: 8.96887	Sterimol/L: 19.0717

Surface and Volume Properties
Accessible surface: 662.102	Positive charged surface: 413.388	Negative charged surface: 248.715	Volume: 378.125
Hydrophobic surface: 527.252	Hydrophilic surface: 134.85

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.