MMsINC Database Search


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MMsINC code: MMs00059781

Type: Neutral
Formula: C₁₆H₁₇NO₂S

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C16H17NO2S/c1-13-6-8-16(9-7-13)20(18,19)17-11-10-14-4-2-3-5-15(14)12-17/h2-9H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7371 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -3.72413	SlogP: 3.00839	Reactive groups: 0

Topological Properties
Globularity: 0.0562339	Sterimol/B1: 2.25889	Sterimol/B2: 3.77665	Sterimol/B3: 4.54376
Sterimol/B4: 5.22326	Sterimol/L: 16.1903

Surface and Volume Properties
Accessible surface: 506.062	Positive charged surface: 286.65	Negative charged surface: 219.412	Volume: 272
Hydrophobic surface: 450.427	Hydrophilic surface: 55.635

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.