MMsINC Database Search


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MMsINC code: MMs02214466

Type: Neutral
Formula: C₁₂H₁₉NO₂S

SMILES:

S(=O)(=O)(NC(CC(C)C)C)c1ccccc1

InChI:

InChI=1/C12H19NO2S/c1-10(2)9-11(3)13-16(14,15)12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3627 kcal/mol

Physical Properties
Molecular Weight: 241.355 g/mol	logS: -3.10949	SlogP: 2.3995	Reactive groups: 0

Topological Properties
Globularity: 0.287824	Sterimol/B1: 2.9913	Sterimol/B2: 3.32363	Sterimol/B3: 5.19945
Sterimol/B4: 6.70548	Sterimol/L: 10.6568

Surface and Volume Properties
Accessible surface: 434.255	Positive charged surface: 264.553	Negative charged surface: 169.702	Volume: 238.875
Hydrophobic surface: 307.932	Hydrophilic surface: 126.323

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.