MMsINC Database Search


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MMsINC code: MMs00863438

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccccc1C(OC)=O)c1ccccc1

InChI:

InChI=1/C20H22N2O5S/c1-27-20(24)17-9-5-6-10-18(17)21-19(23)15-11-13-22(14-12-15)28(25,26)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7821 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -3.98546	SlogP: 2.5126	Reactive groups: 0

Topological Properties
Globularity: 0.182608	Sterimol/B1: 2.22441	Sterimol/B2: 3.98958	Sterimol/B3: 6.12675
Sterimol/B4: 8.54707	Sterimol/L: 15.1012

Surface and Volume Properties
Accessible surface: 644.255	Positive charged surface: 413.163	Negative charged surface: 231.092	Volume: 364.625
Hydrophobic surface: 533.237	Hydrophilic surface: 111.018

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.