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MMsINC code: MMs02985871

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C15H16N2O3S/c1-17(2)14-7-3-12(4-8-14)11-16-13-5-9-15(10-6-13)21(18,19)20/h3-11H,1-2H3,(H,18,19,20)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7245 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -3.2871	SlogP: 2.1842	Reactive groups: 0

Topological Properties
Globularity: 0.0191847	Sterimol/B1: 2.8854	Sterimol/B2: 2.90162	Sterimol/B3: 3.08073
Sterimol/B4: 4.66402	Sterimol/L: 18.3798

Surface and Volume Properties
Accessible surface: 542.587	Positive charged surface: 328.513	Negative charged surface: 214.075	Volume: 277.25
Hydrophobic surface: 407.132	Hydrophilic surface: 135.455

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02985874
PUBCHEM-ZINC03047965