MMsINC Database Search


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MMsINC code: MMs02686810

Type: Neutral
Formula: C₁₂H₁₉NO₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(C)c(cc1)C

InChI:

InChI=1/C12H19NO2S/c1-5-13(6-2)16(14,15)12-8-7-10(3)11(4)9-12/h7-9H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5896 kcal/mol

Physical Properties
Molecular Weight: 241.355 g/mol	logS: -2.9007	SlogP: 2.33394	Reactive groups: 0

Topological Properties
Globularity: 0.110857	Sterimol/B1: 2.40202	Sterimol/B2: 2.54878	Sterimol/B3: 5.3197
Sterimol/B4: 6.35059	Sterimol/L: 12.837

Surface and Volume Properties
Accessible surface: 452.484	Positive charged surface: 275.359	Negative charged surface: 177.125	Volume: 240.5
Hydrophobic surface: 359.186	Hydrophilic surface: 93.298

Pharmacophoric Properties
Hydrogen bond donors: 0	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.