MMsINC Database Search


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MMsINC code: MMs00960795

Type: Neutral
Formula: C₁₃H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1CC)c1c(noc1C)C

InChI:

InChI=1/C13H16N2O3S/c1-4-11-7-5-6-8-12(11)15-19(16,17)13-9(2)14-18-10(13)3/h5-8,15H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.605 kcal/mol

Physical Properties
Molecular Weight: 280.348 g/mol	logS: -2.99554	SlogP: 2.65461	Reactive groups: 0

Topological Properties
Globularity: 0.257056	Sterimol/B1: 2.5145	Sterimol/B2: 3.01941	Sterimol/B3: 4.96945
Sterimol/B4: 7.95278	Sterimol/L: 11.8402

Surface and Volume Properties
Accessible surface: 443.67	Positive charged surface: 230.307	Negative charged surface: 213.363	Volume: 252.75
Hydrophobic surface: 339.618	Hydrophilic surface: 104.052

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.