MMsINC Database Search


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MMsINC code: MMs01225792

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(N(C)C1CCCCC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H21NO2S/c1-18(16-9-3-2-4-10-16)21(19,20)17-12-11-14-7-5-6-8-15(14)13-17/h5-8,11-13,16H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4679 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -4.64746	SlogP: 3.793	Reactive groups: 0

Topological Properties
Globularity: 0.102313	Sterimol/B1: 2.45963	Sterimol/B2: 2.47634	Sterimol/B3: 5.28731
Sterimol/B4: 6.41008	Sterimol/L: 15.1751

Surface and Volume Properties
Accessible surface: 524.144	Positive charged surface: 321.03	Negative charged surface: 192.158	Volume: 294.125
Hydrophobic surface: 470.639	Hydrophilic surface: 53.505

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.