MMsINC Database Search


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

MMsINC code: MMs00059857

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1c(cc(cc1C)C)C

InChI:

InChI=1/C17H19NO2S/c1-12-10-13(2)17(14(3)11-12)21(19,20)18-9-8-15-6-4-5-7-16(15)18/h4-7,10-11H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.469 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -4.10103	SlogP: 3.36323	Reactive groups: 0

Topological Properties
Globularity: 0.169182	Sterimol/B1: 2.23893	Sterimol/B2: 4.14394	Sterimol/B3: 5.42273
Sterimol/B4: 5.83669	Sterimol/L: 13.5548

Surface and Volume Properties
Accessible surface: 500.943	Positive charged surface: 283.714	Negative charged surface: 217.229	Volume: 285
Hydrophobic surface: 458.717	Hydrophilic surface: 42.226

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.