MMsINC Database Search


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MMsINC code: MMs01082245

Type: Neutral
Formula: C₁₂H₁₉NO₂S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.80292 kcal/mol

Physical Properties
Molecular Weight: 241.355 g/mol	logS: -2.75474	SlogP: 2.46192	Reactive groups: 0

Topological Properties
Globularity: 0.169822	Sterimol/B1: 2.98511	Sterimol/B2: 3.1805	Sterimol/B3: 4.86775
Sterimol/B4: 5.62024	Sterimol/L: 13.3117

Surface and Volume Properties
Accessible surface: 441.912	Positive charged surface: 279.801	Negative charged surface: 162.111	Volume: 238
Hydrophobic surface: 341.231	Hydrophilic surface: 100.681

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.