MMsINC Database Search


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MMsINC code: MMs00304906

Type: Neutral
Formula: C₁₅H₁₂N₂O₂S

SMILES:

S1C(=O)c2c(N=C1Nc1ccc(OC)cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2762 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -4.51782	SlogP: 3.6818	Reactive groups: 0

Topological Properties
Globularity: 0.0135437	Sterimol/B1: 2.61931	Sterimol/B2: 2.9212	Sterimol/B3: 3.11094
Sterimol/B4: 6.00297	Sterimol/L: 16.2521

Surface and Volume Properties
Accessible surface: 489.781	Positive charged surface: 287.653	Negative charged surface: 202.128	Volume: 257.625
Hydrophobic surface: 370.559	Hydrophilic surface: 119.222

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.