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MMsINC code: MMs00908233

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1OC)c1ncccc1C(OCC)=O

InChI:

InChI=1/C18H20N2O5S/c1-4-25-18(22)13-6-5-9-19-17(13)26-11-16(21)20-14-10-12(23-2)7-8-15(14)24-3/h5-10H,4,11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.147 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -4.26553	SlogP: 3.0063	Reactive groups: 0

Topological Properties
Globularity: 0.021697	Sterimol/B1: 2.88281	Sterimol/B2: 3.52787	Sterimol/B3: 3.58896
Sterimol/B4: 8.5969	Sterimol/L: 17.8293

Surface and Volume Properties
Accessible surface: 669.162	Positive charged surface: 500.817	Negative charged surface: 168.345	Volume: 346.25
Hydrophobic surface: 527.941	Hydrophilic surface: 141.221

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.