MMsINC Database Search


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MMsINC code: MMs02776548

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(OCC(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C23H24N2O4S/c26-23(24-16-15-19-7-3-1-4-8-19)18-29-21-11-13-22(14-12-21)30(27,28)25-17-20-9-5-2-6-10-20/h1-14,25H,15-18H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3203 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.04308	SlogP: 3.16917	Reactive groups: 0

Topological Properties
Globularity: 0.0295427	Sterimol/B1: 3.68099	Sterimol/B2: 3.92506	Sterimol/B3: 3.94216
Sterimol/B4: 6.43676	Sterimol/L: 23.7581

Surface and Volume Properties
Accessible surface: 754.408	Positive charged surface: 422.037	Negative charged surface: 332.371	Volume: 402.5
Hydrophobic surface: 607.99	Hydrophilic surface: 146.418

Pharmacophoric Properties
Hydrogen bond donors: 2	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.