MMsINC Database Search


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MMsINC code: MMs02921483

Type: Neutral
Formula: C₁₂H₁₉NO₂S

SMILES:

S(=O)(=O)(NC(CC)c1ccc(cc1)C)CC

InChI:

InChI=1/C12H19NO2S/c1-4-12(13-16(14,15)5-2)11-8-6-10(3)7-9-11/h6-9,12-13H,4-5H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.79293 kcal/mol

Physical Properties
Molecular Weight: 241.355 g/mol	logS: -2.49701	SlogP: 2.48092	Reactive groups: 0

Topological Properties
Globularity: 0.135429	Sterimol/B1: 2.56821	Sterimol/B2: 3.38639	Sterimol/B3: 4.43877
Sterimol/B4: 7.07096	Sterimol/L: 13.5647

Surface and Volume Properties
Accessible surface: 466.763	Positive charged surface: 282.896	Negative charged surface: 183.867	Volume: 237.5
Hydrophobic surface: 358.489	Hydrophilic surface: 108.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.