MMsINC Database Search


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MMsINC code: MMs01645236

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N(Cc1ccncc1)CC)c1cc(ccc1C)C

InChI:

InChI=1/C16H20N2O2S/c1-4-18(12-15-7-9-17-10-8-15)21(19,20)16-11-13(2)5-6-14(16)3/h5-11H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2529 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -2.7698	SlogP: 3.17564	Reactive groups: 0

Topological Properties
Globularity: 0.151888	Sterimol/B1: 2.32315	Sterimol/B2: 2.51702	Sterimol/B3: 5.70972
Sterimol/B4: 6.378	Sterimol/L: 15.0455

Surface and Volume Properties
Accessible surface: 518.235	Positive charged surface: 338.878	Negative charged surface: 179.357	Volume: 292.75
Hydrophobic surface: 435.784	Hydrophilic surface: 82.451

Pharmacophoric Properties
Hydrogen bond donors: 0	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.