MMsINC Database Search


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MMsINC code: MMs00080896

Type: Neutral
Formula: C₁₃H₁₉NO₂S

SMILES:

S(=O)(=O)(N1C(CCCC1C)C)c1ccccc1

InChI:

InChI=1/C13H19NO2S/c1-11-7-6-8-12(2)14(11)17(15,16)13-9-4-3-5-10-13/h3-5,9-12H,6-8H2,1-2H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5796 kcal/mol

Physical Properties
Molecular Weight: 253.366 g/mol	logS: -2.70701	SlogP: 2.6382	Reactive groups: 0

Topological Properties
Globularity: 0.12676	Sterimol/B1: 2.42281	Sterimol/B2: 3.37929	Sterimol/B3: 3.90114
Sterimol/B4: 7.29716	Sterimol/L: 12.7981

Surface and Volume Properties
Accessible surface: 436.226	Positive charged surface: 269.47	Negative charged surface: 166.756	Volume: 239.375
Hydrophobic surface: 364.307	Hydrophilic surface: 71.919

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

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.