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MMsINC code: MMs01063584

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(CC(=O)NCCc1cc(OC)c(OC)cc1)c1ncccc1C(O)=O

InChI:

InChI=1/C18H20N2O5S/c1-24-14-6-5-12(10-15(14)25-2)7-9-19-16(21)11-26-17-13(18(22)23)4-3-8-20-17/h3-6,8,10H,7,9,11H2,1-2H3,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5565 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -3.5315	SlogP: 2.24797	Reactive groups: 0

Topological Properties
Globularity: 0.0594102	Sterimol/B1: 2.28644	Sterimol/B2: 4.44672	Sterimol/B3: 4.54929
Sterimol/B4: 7.00922	Sterimol/L: 20.6843

Surface and Volume Properties
Accessible surface: 670.467	Positive charged surface: 488.475	Negative charged surface: 181.993	Volume: 344.375
Hydrophobic surface: 480.159	Hydrophilic surface: 190.308

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs01063585
CHEMDIV-ZINC06921478