MMsINC Database Search


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

MMsINC code: MMs00501622

Type: Neutral
Formula: C₁₆H₁₇NO₂S

SMILES:

s1cc2c(CCCC2)c1C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C16H17NO2S/c1-19-13-8-6-12(7-9-13)17-16(18)15-14-5-3-2-4-11(14)10-20-15/h6-10H,2-5H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2531 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -4.46126	SlogP: 3.88774	Reactive groups: 0

Topological Properties
Globularity: 0.0267539	Sterimol/B1: 2.53997	Sterimol/B2: 2.79088	Sterimol/B3: 3.49657
Sterimol/B4: 6.35016	Sterimol/L: 16.3528

Surface and Volume Properties
Accessible surface: 515.426	Positive charged surface: 344.297	Negative charged surface: 171.129	Volume: 274.125
Hydrophobic surface: 472.881	Hydrophilic surface: 42.545

Pharmacophoric Properties
Hydrogen bond donors: 1	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.