MMsINC Database Search


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MMsINC code: MMs02193050

Type: Neutral
Formula: C₂₂H₂₀N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1cc(ccc1C)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C22H20N2O5S/c1-14-6-5-7-17(12-14)24-30(28,29)20-13-16(11-10-15(20)2)21(25)23-19-9-4-3-8-18(19)22(26)27/h3-13,24H,1-2H3,(H,23,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7786 kcal/mol

Physical Properties
Molecular Weight: 424.477 g/mol	logS: -5.6205	SlogP: 4.05474	Reactive groups: 0

Topological Properties
Globularity: 0.115274	Sterimol/B1: 2.09441	Sterimol/B2: 3.2291	Sterimol/B3: 7.42538
Sterimol/B4: 8.00936	Sterimol/L: 16.1536

Surface and Volume Properties
Accessible surface: 657.25	Positive charged surface: 357.783	Negative charged surface: 299.467	Volume: 377.625
Hydrophobic surface: 473.961	Hydrophilic surface: 183.289

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02193051
NANOSIN-ZINC00754690