MMsINC Database Search


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MMsINC code: MMs01466216

Type: Neutral
Formula: C₂₂H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OCC(=O)Nc1ccccc1)=O

InChI:

InChI=1/C22H20N2O5S/c1-24(19-10-6-3-7-11-19)30(27,28)20-14-12-17(13-15-20)22(26)29-16-21(25)23-18-8-4-2-5-9-18/h2-15H,16H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.797 kcal/mol

Physical Properties
Molecular Weight: 424.477 g/mol	logS: -5.50046	SlogP: 3.3072	Reactive groups: 0

Topological Properties
Globularity: 0.0411165	Sterimol/B1: 2.08193	Sterimol/B2: 4.16876	Sterimol/B3: 4.3898
Sterimol/B4: 7.45297	Sterimol/L: 21.2495

Surface and Volume Properties
Accessible surface: 692.566	Positive charged surface: 382.687	Negative charged surface: 309.879	Volume: 383.125
Hydrophobic surface: 554.082	Hydrophilic surface: 138.484

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.