MMsINC Database Search


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MMsINC code: MMs01527945

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1cc(N)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4859 kcal/mol

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

Topological Properties
Globularity: 0.244675	Sterimol/B1: 2.34139	Sterimol/B2: 2.47157	Sterimol/B3: 5.81079
Sterimol/B4: 7.6384	Sterimol/L: 12.7149

Surface and Volume Properties
Accessible surface: 489.339	Positive charged surface: 280.59	Negative charged surface: 208.749	Volume: 256.875
Hydrophobic surface: 360.188	Hydrophilic surface: 129.151

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.