MMsINC Database Search


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MMsINC code: MMs00075618

Type: Neutral
Formula: C₁₉H₁₆N₂O₂S

SMILES:

s1cc(nc1-c1cc(OC)c(OC)cc1)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H16N2O2S/c1-22-17-8-7-12(9-18(17)23-2)19-21-16(11-24-19)14-10-20-15-6-4-3-5-13(14)15/h3-11,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5432 kcal/mol

Physical Properties
Molecular Weight: 336.415 g/mol	logS: -5.72601	SlogP: 4.9756	Reactive groups: 0

Topological Properties
Globularity: 0.00460009	Sterimol/B1: 1.969	Sterimol/B2: 2.37362	Sterimol/B3: 2.37635
Sterimol/B4: 8.43615	Sterimol/L: 16.201

Surface and Volume Properties
Accessible surface: 586.846	Positive charged surface: 350.956	Negative charged surface: 223.133	Volume: 316.75
Hydrophobic surface: 500.626	Hydrophilic surface: 86.22

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.