MMsINC Database Search


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MMsINC code: MMs02520105

Type: Neutral
Formula: C₁₆H₁₇NO₂S

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)Cc1ccccc1

InChI:

InChI=1/C16H17NO2S/c18-20(19,13-14-6-2-1-3-7-14)17-11-10-15-8-4-5-9-16(15)12-17/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3999 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -3.19425	SlogP: 3.10747	Reactive groups: 0

Topological Properties
Globularity: 0.0383441	Sterimol/B1: 2.42191	Sterimol/B2: 3.78946	Sterimol/B3: 3.90062
Sterimol/B4: 4.46163	Sterimol/L: 16.5481

Surface and Volume Properties
Accessible surface: 510.197	Positive charged surface: 297.029	Negative charged surface: 213.168	Volume: 271.625
Hydrophobic surface: 462.654	Hydrophilic surface: 47.543

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.