MMsINC Database Search


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MMsINC code: MMs00905961

Type: Neutral
Formula: C₂₃H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCc1ccccc1OC)c1ccc(F)cc1

InChI:

InChI=1/C23H23FN2O4S/c1-30-22-10-6-5-9-19(22)15-25-23(27)17-26(16-18-7-3-2-4-8-18)31(28,29)21-13-11-20(24)12-14-21/h2-14H,15-17H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2128 kcal/mol

Physical Properties
Molecular Weight: 442.511 g/mol	logS: -5.35217	SlogP: 3.8744	Reactive groups: 0

Topological Properties
Globularity: 0.0832659	Sterimol/B1: 2.16126	Sterimol/B2: 3.90786	Sterimol/B3: 5.91324
Sterimol/B4: 10.5399	Sterimol/L: 16.847

Surface and Volume Properties
Accessible surface: 704.331	Positive charged surface: 412.538	Negative charged surface: 291.793	Volume: 405.75
Hydrophobic surface: 618.928	Hydrophilic surface: 85.403

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.