MMsINC Database Search


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MMsINC code: MMs02648627

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(=O)(=O)(Nc1nccc(c1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H20N2O2S/c1-12-9-10-17-15(11-12)18-21(19,20)14-7-5-13(6-8-14)16(2,3)4/h5-11H,1-4H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3931 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -4.59334	SlogP: 3.48832	Reactive groups: 0

Topological Properties
Globularity: 0.118327	Sterimol/B1: 2.58942	Sterimol/B2: 2.71283	Sterimol/B3: 5.09985
Sterimol/B4: 7.37142	Sterimol/L: 15.2957

Surface and Volume Properties
Accessible surface: 538.099	Positive charged surface: 323.905	Negative charged surface: 214.193	Volume: 291.875
Hydrophobic surface: 397.186	Hydrophilic surface: 140.913

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.