MMsINC Database Search


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MMsINC code: MMs01972230

Type: Neutral
Formula: C₁₅H₁₂N₂O₂S

SMILES:

S(CC(=O)c1ccc(O)cc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H12N2O2S/c18-11-7-5-10(6-8-11)14(19)9-20-15-16-12-3-1-2-4-13(12)17-15/h1-8,18H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.606 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -5.16502	SlogP: 3.2435	Reactive groups: 0

Topological Properties
Globularity: 0.00362715	Sterimol/B1: 2.32992	Sterimol/B2: 2.41963	Sterimol/B3: 3.60031
Sterimol/B4: 5.1268	Sterimol/L: 17.0407

Surface and Volume Properties
Accessible surface: 521.054	Positive charged surface: 282.424	Negative charged surface: 238.63	Volume: 259.75
Hydrophobic surface: 346.309	Hydrophilic surface: 174.745

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.