MMsINC Database Search


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

MMsINC code: MMs01014471

Type: Neutral
Formula: C₁₄H₁₅NO₂S

SMILES:

s1c(ccc1C(O)=O)CNCc1ccccc1C

InChI:

InChI=1/C14H15NO2S/c1-10-4-2-3-5-11(10)8-15-9-12-6-7-13(18-12)14(16)17/h2-7,15H,8-9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6908 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -3.29619	SlogP: 3.57732	Reactive groups: 0

Topological Properties
Globularity: 0.102752	Sterimol/B1: 2.32125	Sterimol/B2: 2.91785	Sterimol/B3: 4.43931
Sterimol/B4: 6.06875	Sterimol/L: 15.0503

Surface and Volume Properties
Accessible surface: 501.432	Positive charged surface: 270.137	Negative charged surface: 231.295	Volume: 251.125
Hydrophobic surface: 379.481	Hydrophilic surface: 121.951

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.