MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00064623

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H19NO2S/c1-13-9-11-17(12-10-13)20(18,19)16-8-4-6-14-5-2-3-7-15(14)16/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9352 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -4.44569	SlogP: 3.2604	Reactive groups: 0

Topological Properties
Globularity: 0.0878886	Sterimol/B1: 2.50753	Sterimol/B2: 4.53774	Sterimol/B3: 4.90373
Sterimol/B4: 5.19271	Sterimol/L: 13.6685

Surface and Volume Properties
Accessible surface: 489.081	Positive charged surface: 294.278	Negative charged surface: 185.637	Volume: 275.125
Hydrophobic surface: 417.148	Hydrophilic surface: 71.933

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.