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MMsINC code: MMs01337710

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)Nc1ccc(OC)cc1

InChI:

InChI=1/C16H16N2O4S/c1-3-23(19,20)13-8-9-15-14(10-13)18-16(22-15)17-11-4-6-12(21-2)7-5-11/h4-10H,3H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0326 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -4.75523	SlogP: 3.3736	Reactive groups: 0

Topological Properties
Globularity: 0.0287958	Sterimol/B1: 2.46269	Sterimol/B2: 3.56685	Sterimol/B3: 4.51494
Sterimol/B4: 5.11787	Sterimol/L: 18.3465

Surface and Volume Properties
Accessible surface: 566.732	Positive charged surface: 346.339	Negative charged surface: 220.393	Volume: 294.625
Hydrophobic surface: 413.687	Hydrophilic surface: 153.045

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.