MMsINC Database Search


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MMsINC code: MMs02294795

Type: Neutral
Formula: C₁₂H₁₉NO₂S

SMILES:

S(=O)(=O)(NCCCCCC)c1ccccc1

InChI:

InChI=1/C12H19NO2S/c1-2-3-4-8-11-13-16(14,15)12-9-6-5-7-10-12/h5-7,9-10,13H,2-4,8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.269855 kcal/mol

Physical Properties
Molecular Weight: 241.355 g/mol	logS: -3.2975	SlogP: 2.5452	Reactive groups: 0

Topological Properties
Globularity: 0.0661411	Sterimol/B1: 3.22507	Sterimol/B2: 3.59343	Sterimol/B3: 4.32367
Sterimol/B4: 5.39942	Sterimol/L: 15.2239

Surface and Volume Properties
Accessible surface: 495.401	Positive charged surface: 315.677	Negative charged surface: 179.725	Volume: 239.25
Hydrophobic surface: 388.496	Hydrophilic surface: 106.905

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.