MMsINC Database Search


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

MMsINC code: MMs01058136

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

s1c(ccc1C(O)=O)CNCCc1ccccc1C

InChI:

InChI=1/C15H17NO2S/c1-11-4-2-3-5-12(11)8-9-16-10-13-6-7-14(19-13)15(17)18/h2-7,16H,8-10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0902 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.35766	SlogP: 3.35339	Reactive groups: 0

Topological Properties
Globularity: 0.0324313	Sterimol/B1: 2.1935	Sterimol/B2: 2.555	Sterimol/B3: 3.75392
Sterimol/B4: 6.28741	Sterimol/L: 17.5038

Surface and Volume Properties
Accessible surface: 531.953	Positive charged surface: 296.507	Negative charged surface: 235.446	Volume: 268.5
Hydrophobic surface: 410.051	Hydrophilic surface: 121.902

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.