MMsINC Database Search


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

MMsINC code: MMs02808224

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

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

InChI:

InChI=1/C18H21NO2S/c1-2-5-15-8-10-18(11-9-15)22(20,21)19-13-12-16-6-3-4-7-17(16)14-19/h3-4,6-11H,2,5,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6259 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.75457	SlogP: 3.65244	Reactive groups: 0

Topological Properties
Globularity: 0.0383859	Sterimol/B1: 2.71374	Sterimol/B2: 3.98175	Sterimol/B3: 4.33774
Sterimol/B4: 4.72357	Sterimol/L: 18.6392

Surface and Volume Properties
Accessible surface: 562.731	Positive charged surface: 339.073	Negative charged surface: 223.658	Volume: 306.125
Hydrophobic surface: 484.162	Hydrophilic surface: 78.569

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.