MMsINC Database Search


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MMsINC code: MMs00171056

Type: Neutral
Formula: C₂₀H₂₀N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)NCc1occc1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C20H20N2O5S/c1-14-12-16(9-10-19(14)26-2)28(24,25)22-18-8-4-3-7-17(18)20(23)21-13-15-6-5-11-27-15/h3-12,22H,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4126 kcal/mol

Physical Properties
Molecular Weight: 400.455 g/mol	logS: -4.92317	SlogP: 3.59382	Reactive groups: 0

Topological Properties
Globularity: 0.189677	Sterimol/B1: 2.14698	Sterimol/B2: 4.08879	Sterimol/B3: 5.8369
Sterimol/B4: 8.85118	Sterimol/L: 16.6596

Surface and Volume Properties
Accessible surface: 655.963	Positive charged surface: 376.683	Negative charged surface: 279.28	Volume: 358.75
Hydrophobic surface: 531.79	Hydrophilic surface: 124.173

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.