MMsINC Database Search


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MMsINC code: MMs02771933

Type: Neutral
Formula: C₂₃H₂₂N₂O₅S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(OCC(=O)Nc2cc(ccc2)C(=O)C)cc1

InChI:

InChI=1/C23H22N2O5S/c1-17(26)19-8-5-9-20(14-19)25-23(27)16-30-21-10-12-22(13-11-21)31(28,29)24-15-18-6-3-2-4-7-18/h2-14,24H,15-16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2425 kcal/mol

Physical Properties
Molecular Weight: 438.504 g/mol	logS: -5.34984	SlogP: 3.6516	Reactive groups: 0

Topological Properties
Globularity: 0.0359077	Sterimol/B1: 3.14543	Sterimol/B2: 4.74419	Sterimol/B3: 5.18565
Sterimol/B4: 5.66905	Sterimol/L: 22.9569

Surface and Volume Properties
Accessible surface: 746.782	Positive charged surface: 402.637	Negative charged surface: 344.145	Volume: 401.5
Hydrophobic surface: 568.029	Hydrophilic surface: 178.753

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.