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MMsINC code: MMs02631029

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(\N=C\c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C15H16N2O3S/c1-2-20-14-7-3-12(4-8-14)11-17-13-5-9-15(10-6-13)21(16,18)19/h3-11H,2H2,1H3,(H2,16,18,19)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3198 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -3.91382	SlogP: 2.4833	Reactive groups: 0

Topological Properties
Globularity: 0.02175	Sterimol/B1: 2.7189	Sterimol/B2: 2.80101	Sterimol/B3: 3.49405
Sterimol/B4: 4.95923	Sterimol/L: 19.1091

Surface and Volume Properties
Accessible surface: 560.012	Positive charged surface: 325.268	Negative charged surface: 234.744	Volume: 278.5
Hydrophobic surface: 381.002	Hydrophilic surface: 179.01

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

MMs02631030
PUBCHEM-ZINC00061338