MMsINC Database Search


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MMsINC code: MMs00187518

Type: Neutral
Formula: C₂₃H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1ccccc1C(OC)=O)c1ccccc1)C

InChI:

InChI=1/C23H22N2O5S/c1-30-23(27)20-10-6-7-11-21(20)24-22(26)18-14-12-17(13-15-18)16-25(31(2,28)29)19-8-4-3-5-9-19/h3-15H,16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.989 kcal/mol

Physical Properties
Molecular Weight: 438.504 g/mol	logS: -5.41806	SlogP: 3.9581	Reactive groups: 0

Topological Properties
Globularity: 0.0969827	Sterimol/B1: 2.1321	Sterimol/B2: 3.06031	Sterimol/B3: 6.17044
Sterimol/B4: 8.77964	Sterimol/L: 17.3305

Surface and Volume Properties
Accessible surface: 692.775	Positive charged surface: 404.917	Negative charged surface: 287.858	Volume: 402.625
Hydrophobic surface: 564.403	Hydrophilic surface: 128.372

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.