MMsINC Database Search


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MMsINC code: MMs02774634

Type: Neutral
Formula: C₂₃H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccc(F)cc1)CC(=O)NCc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C23H23FN2O4S/c1-30-21-13-9-18(10-14-21)15-25-23(27)17-26(16-19-7-11-20(24)12-8-19)31(28,29)22-5-3-2-4-6-22/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)=75.1954 kcal/mol

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

Topological Properties
Globularity: 0.0587453	Sterimol/B1: 3.39068	Sterimol/B2: 4.77522	Sterimol/B3: 6.01079
Sterimol/B4: 8.32885	Sterimol/L: 18.9075

Surface and Volume Properties
Accessible surface: 708.968	Positive charged surface: 415.712	Negative charged surface: 293.255	Volume: 402.25
Hydrophobic surface: 612.669	Hydrophilic surface: 96.299

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.