MMsINC Database Search


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MMsINC code: MMs01589693

Type: Neutral
Formula: C₁₂H₁₉NO₂S

SMILES:

S(=O)(=O)(NC(C)(C)C)c1cc(ccc1C)C

InChI:

InChI=1/C12H19NO2S/c1-9-6-7-10(2)11(8-9)16(14,15)13-12(3,4)5/h6-8,13H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9086 kcal/mol

Physical Properties
Molecular Weight: 241.355 g/mol	logS: -2.83888	SlogP: 2.38024	Reactive groups: 0

Topological Properties
Globularity: 0.204095	Sterimol/B1: 2.38266	Sterimol/B2: 3.32383	Sterimol/B3: 4.49939
Sterimol/B4: 7.04931	Sterimol/L: 11.6233

Surface and Volume Properties
Accessible surface: 434.023	Positive charged surface: 256.768	Negative charged surface: 177.256	Volume: 238.25
Hydrophobic surface: 325.71	Hydrophilic surface: 108.313

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.