MMsINC Database Search


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MMsINC code: MMs00110148

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

S(=O)(=O)(c1ccc(N2CCCCC2)cc1)c1ccccc1

InChI:

InChI=1/C17H19NO2S/c19-21(20,16-7-3-1-4-8-16)17-11-9-15(10-12-17)18-13-5-2-6-14-18/h1,3-4,7-12H,2,5-6,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.111 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -4.03099	SlogP: 3.5097	Reactive groups: 0

Topological Properties
Globularity: 0.0813934	Sterimol/B1: 2.2595	Sterimol/B2: 3.42505	Sterimol/B3: 4.63697
Sterimol/B4: 6.11259	Sterimol/L: 15.8055

Surface and Volume Properties
Accessible surface: 529.052	Positive charged surface: 309.863	Negative charged surface: 219.189	Volume: 287.625
Hydrophobic surface: 460.696	Hydrophilic surface: 68.356

Pharmacophoric Properties
Hydrogen bond donors: 0	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.