MMsINC Database Search


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MMsINC code: MMs02668544

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4896 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -1.89309	SlogP: 2.13492	Reactive groups: 0

Topological Properties
Globularity: 0.136537	Sterimol/B1: 2.35009	Sterimol/B2: 3.25686	Sterimol/B3: 4.67386
Sterimol/B4: 6.07506	Sterimol/L: 13.6571

Surface and Volume Properties
Accessible surface: 468.275	Positive charged surface: 276.321	Negative charged surface: 191.953	Volume: 240.625
Hydrophobic surface: 376.826	Hydrophilic surface: 91.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.