MMsINC Database Search


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MMsINC code: MMs00298153

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H19NO2S/c18-20(19,17-11-5-1-2-6-12-17)16-10-9-14-7-3-4-8-15(14)13-16/h3-4,7-10,13H,1-2,5-6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4395 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -4.13224	SlogP: 3.4045	Reactive groups: 0

Topological Properties
Globularity: 0.0630903	Sterimol/B1: 2.58442	Sterimol/B2: 3.91497	Sterimol/B3: 4.52011
Sterimol/B4: 4.58474	Sterimol/L: 15.0841

Surface and Volume Properties
Accessible surface: 503.049	Positive charged surface: 292.246	Negative charged surface: 199.732	Volume: 273.75
Hydrophobic surface: 457.198	Hydrophilic surface: 45.851

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.