MMsINC Database Search


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MMsINC code: MMs02921482

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.57733 kcal/mol

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

Topological Properties
Globularity: 0.18092	Sterimol/B1: 2.53592	Sterimol/B2: 3.47666	Sterimol/B3: 3.89941
Sterimol/B4: 8.5418	Sterimol/L: 11.6569

Surface and Volume Properties
Accessible surface: 465.584	Positive charged surface: 287.545	Negative charged surface: 178.039	Volume: 240.625
Hydrophobic surface: 352.003	Hydrophilic surface: 113.581

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.