MMsINC Database Search


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MMsINC code: MMs03151913

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(\N=C\c2ccccc2OCC)cc1

InChI:

InChI=1/C15H16N2O3S/c1-2-20-15-6-4-3-5-12(15)11-17-13-7-9-14(10-8-13)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)=45.3666 kcal/mol

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

Topological Properties
Globularity: 0.0376616	Sterimol/B1: 2.40611	Sterimol/B2: 2.51016	Sterimol/B3: 3.66832
Sterimol/B4: 8.40692	Sterimol/L: 16.1021

Surface and Volume Properties
Accessible surface: 543.727	Positive charged surface: 319.458	Negative charged surface: 224.269	Volume: 278
Hydrophobic surface: 374.277	Hydrophilic surface: 169.45

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

MMs03151914
PUBCHEM-ZINC04673392