MMsINC Database Search


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MMsINC code: MMs01423320

Type: Neutral
Formula: C₂₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(OCC)cc1)c1cc(ccc1)C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C25H22N2O4S/c1-2-31-23-14-12-21(13-15-23)27-32(29,30)24-9-5-8-20(17-24)25(28)26-22-11-10-18-6-3-4-7-19(18)16-22/h3-17,27H,2H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.772 kcal/mol

Physical Properties
Molecular Weight: 446.527 g/mol	logS: -7.27218	SlogP: 5.2916	Reactive groups: 0

Topological Properties
Globularity: 0.0484421	Sterimol/B1: 2.39111	Sterimol/B2: 4.03046	Sterimol/B3: 4.79121
Sterimol/B4: 8.69899	Sterimol/L: 22.1165

Surface and Volume Properties
Accessible surface: 730.176	Positive charged surface: 399.801	Negative charged surface: 319.887	Volume: 410.125
Hydrophobic surface: 581.794	Hydrophilic surface: 148.382

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.