MMsINC Database Search


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MMsINC code: MMs03165081

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(=O)(=O)(Nc1ncccc1C)c1cc(C)c(C)c(C)c1C

InChI:

InChI=1/C16H20N2O2S/c1-10-7-6-8-17-16(10)18-21(19,20)15-9-11(2)12(3)13(4)14(15)5/h6-9H,1-5H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5261 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.84254	SlogP: 3.4245	Reactive groups: 0

Topological Properties
Globularity: 0.182913	Sterimol/B1: 3.25949	Sterimol/B2: 3.66409	Sterimol/B3: 5.1996
Sterimol/B4: 5.92875	Sterimol/L: 12.9583

Surface and Volume Properties
Accessible surface: 519.062	Positive charged surface: 303.269	Negative charged surface: 215.793	Volume: 290.75
Hydrophobic surface: 445.889	Hydrophilic surface: 73.173

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.