MMsINC Database Search


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MMsINC code: MMs00848203

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5279 kcal/mol

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

Topological Properties
Globularity: 0.173253	Sterimol/B1: 2.77003	Sterimol/B2: 3.80585	Sterimol/B3: 3.8992
Sterimol/B4: 7.13496	Sterimol/L: 12.7381

Surface and Volume Properties
Accessible surface: 469.053	Positive charged surface: 269.406	Negative charged surface: 199.647	Volume: 240.75
Hydrophobic surface: 326.847	Hydrophilic surface: 142.206

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.