MMsINC Database Search


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MMsINC code: MMs00372898

Type: Neutral
Formula: C₂₂H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCC)c1ccc(NC(=O)C2c3c(Oc4c2cccc4)cccc3)cc1

InChI:

InChI=1/C22H20N2O4S/c1-2-23-29(26,27)16-13-11-15(12-14-16)24-22(25)21-17-7-3-5-9-19(17)28-20-10-6-4-8-18(20)21/h3-14,21,23H,2H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8902 kcal/mol

Physical Properties
Molecular Weight: 408.478 g/mol	logS: -5.77294	SlogP: 3.8611	Reactive groups: 0

Topological Properties
Globularity: 0.0860153	Sterimol/B1: 3.08123	Sterimol/B2: 5.05386	Sterimol/B3: 5.24471
Sterimol/B4: 6.52433	Sterimol/L: 17.6657

Surface and Volume Properties
Accessible surface: 671.395	Positive charged surface: 374.609	Negative charged surface: 296.786	Volume: 367.875
Hydrophobic surface: 542.751	Hydrophilic surface: 128.644

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.