MMsINC Database Search


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MMsINC code: MMs02760818

Type: Neutral
Formula: C₂₁H₁₈N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)Nc1ccccc1C(OC)=O)c1ccccc1

InChI:

InChI=1/C21H18N2O5S/c1-28-21(25)17-12-6-7-13-18(17)22-20(24)16-11-5-8-14-19(16)23-29(26,27)15-9-3-2-4-10-15/h2-14,23H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.689 kcal/mol

Physical Properties
Molecular Weight: 410.45 g/mol	logS: -5.39844	SlogP: 3.5263	Reactive groups: 0

Topological Properties
Globularity: 0.0954332	Sterimol/B1: 3.79687	Sterimol/B2: 4.18089	Sterimol/B3: 5.0123
Sterimol/B4: 7.80769	Sterimol/L: 16.086

Surface and Volume Properties
Accessible surface: 641.06	Positive charged surface: 367.148	Negative charged surface: 273.913	Volume: 362.625
Hydrophobic surface: 519.949	Hydrophilic surface: 121.111

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.