MMsINC Database Search


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MMsINC code: MMs00116051

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1cc(C)c(cc1C)C

InChI:

InChI=1/C15H18N2O2S/c1-11-8-13(3)15(9-12(11)2)20(18,19)17-10-14-6-4-5-7-16-14/h4-9,17H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4615 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -2.99385	SlogP: 2.75176	Reactive groups: 0

Topological Properties
Globularity: 0.13555	Sterimol/B1: 2.34857	Sterimol/B2: 3.62489	Sterimol/B3: 5.20151
Sterimol/B4: 6.34356	Sterimol/L: 15.3195

Surface and Volume Properties
Accessible surface: 520.699	Positive charged surface: 301.948	Negative charged surface: 218.75	Volume: 276.875
Hydrophobic surface: 432.777	Hydrophilic surface: 87.922

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.