MMsINC Database Search


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MMsINC code: MMs01317694

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C20H22N2O5S/c23-19(21-14-16-6-2-1-3-7-16)15-27-20(24)17-8-10-18(11-9-17)28(25,26)22-12-4-5-13-22/h1-3,6-11H,4-5,12-15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5822 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.17302	SlogP: 2.2107	Reactive groups: 0

Topological Properties
Globularity: 0.0379827	Sterimol/B1: 3.02252	Sterimol/B2: 4.31806	Sterimol/B3: 4.64195
Sterimol/B4: 4.95175	Sterimol/L: 21.6763

Surface and Volume Properties
Accessible surface: 698.933	Positive charged surface: 425.111	Negative charged surface: 273.822	Volume: 365.125
Hydrophobic surface: 545.286	Hydrophilic surface: 153.647

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.