MMsINC Database Search


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

MMsINC code: MMs02660364

Type: Neutral
Formula: C₁₆H₁₇NO₂S

SMILES:

S(c1ccccc1C(=O)N(C)C)c1ccccc1OC

InChI:

InChI=1/C16H17NO2S/c1-17(2)16(18)12-8-4-6-10-14(12)20-15-11-7-5-9-13(15)19-3/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4835 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -4.32066	SlogP: 3.5482	Reactive groups: 0

Topological Properties
Globularity: 0.201964	Sterimol/B1: 2.5193	Sterimol/B2: 3.30737	Sterimol/B3: 5.48813
Sterimol/B4: 6.55802	Sterimol/L: 14.4368

Surface and Volume Properties
Accessible surface: 523.357	Positive charged surface: 366.161	Negative charged surface: 157.197	Volume: 281.75
Hydrophobic surface: 472.899	Hydrophilic surface: 50.458

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.