MMsINC Database Search


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MMsINC code: MMs00903354

Type: Neutral
Formula: C₂₃H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1cc(C(=O)Nc2ccc(OCC)cc2)c(F)cc1

InChI:

InChI=1/C23H23FN2O4S/c1-3-30-19-11-9-18(10-12-19)25-23(27)21-15-20(13-14-22(21)24)31(28,29)26(2)16-17-7-5-4-6-8-17/h4-15H,3,16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3906 kcal/mol

Physical Properties
Molecular Weight: 442.511 g/mol	logS: -5.7089	SlogP: 4.5638	Reactive groups: 0

Topological Properties
Globularity: 0.034082	Sterimol/B1: 3.05812	Sterimol/B2: 3.46585	Sterimol/B3: 4.42431
Sterimol/B4: 7.43126	Sterimol/L: 22.5944

Surface and Volume Properties
Accessible surface: 722.949	Positive charged surface: 426.208	Negative charged surface: 296.742	Volume: 403.25
Hydrophobic surface: 603.873	Hydrophilic surface: 119.076

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.