MMsINC Database Search


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MMsINC code: MMs00060265

Type: Neutral
Formula: C₁₀H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1cccc(C)c1C)N(C)C

InChI:

InChI=1/C10H16N2O2S/c1-8-6-5-7-10(9(8)2)11-15(13,14)12(3)4/h5-7,11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2719 kcal/mol

Physical Properties
Molecular Weight: 228.316 g/mol	logS: -1.63012	SlogP: 1.52174	Reactive groups: 0

Topological Properties
Globularity: 0.197156	Sterimol/B1: 2.82601	Sterimol/B2: 3.54371	Sterimol/B3: 4.39226
Sterimol/B4: 5.25861	Sterimol/L: 11.6327

Surface and Volume Properties
Accessible surface: 419.512	Positive charged surface: 277.041	Negative charged surface: 142.471	Volume: 216.375
Hydrophobic surface: 343.547	Hydrophilic surface: 75.965

Pharmacophoric Properties
Hydrogen bond donors: 1	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.