MMsINC Database Search


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MMsINC code: MMs00074271

Type: Neutral
Formula: C₁₅H₁₂N₂O₂S

SMILES:

s1c2c(nc1NC(=O)c1ccccc1OC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5994 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -4.6921	SlogP: 3.5572	Reactive groups: 0

Topological Properties
Globularity: 0.00281537	Sterimol/B1: 2.3719	Sterimol/B2: 2.37847	Sterimol/B3: 2.5215
Sterimol/B4: 7.47929	Sterimol/L: 15.9611

Surface and Volume Properties
Accessible surface: 507.224	Positive charged surface: 304.31	Negative charged surface: 202.914	Volume: 260.5
Hydrophobic surface: 432.03	Hydrophilic surface: 75.194

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.