MMsINC Database Search


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MMsINC code: MMs00633817

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

s1cc(nc1Nc1cc(OC)ccc1)-c1ccc(O)cc1

InChI:

InChI=1/C16H14N2O2S/c1-20-14-4-2-3-12(9-14)17-16-18-15(10-21-16)11-5-7-13(19)8-6-11/h2-10,19H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0146 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.56018	SlogP: 4.2679	Reactive groups: 0

Topological Properties
Globularity: 0.0173629	Sterimol/B1: 2.10493	Sterimol/B2: 2.50769	Sterimol/B3: 3.49702
Sterimol/B4: 6.5387	Sterimol/L: 17.3708

Surface and Volume Properties
Accessible surface: 537.687	Positive charged surface: 324.632	Negative charged surface: 213.055	Volume: 276.375
Hydrophobic surface: 435.234	Hydrophilic surface: 102.453

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

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Ions/Tautomers related molecules: no related molecules available.