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MMsINC code: MMs02024483

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S₃

SMILES:

s1cc(nc1-c1cc(OC)c(OC)cc1)CCNS(=O)(=O)c1sccc1

InChI:

InChI=1/C17H18N2O4S3/c1-22-14-6-5-12(10-15(14)23-2)17-19-13(11-25-17)7-8-18-26(20,21)16-4-3-9-24-16/h3-6,9-11,18H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5536 kcal/mol

Physical Properties
Molecular Weight: 410.539 g/mol	logS: -4.82621	SlogP: 3.40977	Reactive groups: 0

Topological Properties
Globularity: 0.0395349	Sterimol/B1: 2.16323	Sterimol/B2: 2.94517	Sterimol/B3: 4.46453
Sterimol/B4: 9.81721	Sterimol/L: 17.1433

Surface and Volume Properties
Accessible surface: 666.66	Positive charged surface: 384.927	Negative charged surface: 281.733	Volume: 352.25
Hydrophobic surface: 551.836	Hydrophilic surface: 114.824

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.