MMsINC Database Search


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

MMsINC code: MMs01972231

Type: Neutral
Formula: C₁₅H₁₂N₂O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)C)ccc1O)cccc2

InChI:

InChI=1/C15H12N2O2S/c1-9(18)16-10-6-7-13(19)11(8-10)15-17-12-4-2-3-5-14(12)20-15/h2-8,19H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8713 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -4.60315	SlogP: 3.6273	Reactive groups: 0

Topological Properties
Globularity: 0.0084552	Sterimol/B1: 2.44199	Sterimol/B2: 2.55433	Sterimol/B3: 2.62782
Sterimol/B4: 7.64785	Sterimol/L: 15.5999

Surface and Volume Properties
Accessible surface: 500.478	Positive charged surface: 282.562	Negative charged surface: 217.915	Volume: 257.625
Hydrophobic surface: 389.715	Hydrophilic surface: 110.763

Pharmacophoric Properties
Hydrogen bond donors: 2	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.