MMsINC Database Search


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MMsINC code: MMs00109107

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)C)c1ccc(N)cc1

InChI:

InChI=1/C14H16N2O2S/c1-10-3-8-14(11(2)9-10)16-19(17,18)13-6-4-12(15)5-7-13/h3-9,16H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0716 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -3.40199	SlogP: 2.68644	Reactive groups: 0

Topological Properties
Globularity: 0.240898	Sterimol/B1: 2.35971	Sterimol/B2: 3.64383	Sterimol/B3: 4.94585
Sterimol/B4: 7.07582	Sterimol/L: 12.6498

Surface and Volume Properties
Accessible surface: 481.939	Positive charged surface: 277.433	Negative charged surface: 204.507	Volume: 258
Hydrophobic surface: 347.585	Hydrophilic surface: 134.354

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.