MMsINC Database Search


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MMsINC code: MMs02663438

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1N)c1ccc(cc1)C

InChI:

InChI=1/C13H14N2O2S/c1-10-6-8-11(9-7-10)18(16,17)15-13-5-3-2-4-12(13)14/h2-9,15H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1371 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -3.24152	SlogP: 2.37802	Reactive groups: 0

Topological Properties
Globularity: 0.253752	Sterimol/B1: 3.23252	Sterimol/B2: 3.45746	Sterimol/B3: 5.29936
Sterimol/B4: 6.40661	Sterimol/L: 11.9064

Surface and Volume Properties
Accessible surface: 462.112	Positive charged surface: 255.511	Negative charged surface: 206.601	Volume: 239.75
Hydrophobic surface: 333.665	Hydrophilic surface: 128.447

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.