MMsINC Database Search


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

MMsINC code: MMs00487330

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S(CC(=O)NCc1ccccc1)c1oc2c(n1)cccc2

InChI:

InChI=1/C16H14N2O2S/c19-15(17-10-12-6-2-1-3-7-12)11-21-16-18-13-8-4-5-9-14(13)20-16/h1-9H,10-11H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9438 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -5.5785	SlogP: 3.5027	Reactive groups: 0

Topological Properties
Globularity: 0.032457	Sterimol/B1: 2.67162	Sterimol/B2: 3.61717	Sterimol/B3: 3.61842
Sterimol/B4: 6.1623	Sterimol/L: 18.3789

Surface and Volume Properties
Accessible surface: 560.014	Positive charged surface: 311.678	Negative charged surface: 248.336	Volume: 279.25
Hydrophobic surface: 424.719	Hydrophilic surface: 135.295

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.