MMsINC Database Search


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MMsINC code: MMs01667317

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

s1c2c(nc1CCC(OCC(=O)NCc1cc(OC)ccc1)=O)cccc2

InChI:

InChI=1/C20H20N2O4S/c1-25-15-6-4-5-14(11-15)12-21-18(23)13-26-20(24)10-9-19-22-16-7-2-3-8-17(16)27-19/h2-8,11H,9-10,12-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8566 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -4.21778	SlogP: 3.36347	Reactive groups: 1

Topological Properties
Globularity: 0.0205189	Sterimol/B1: 2.46129	Sterimol/B2: 3.40375	Sterimol/B3: 3.84035
Sterimol/B4: 5.90746	Sterimol/L: 23.869

Surface and Volume Properties
Accessible surface: 704.097	Positive charged surface: 445.822	Negative charged surface: 258.275	Volume: 358.625
Hydrophobic surface: 578.36	Hydrophilic surface: 125.737

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.