MMsINC Database Search


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MMsINC code: MMs01222216

Type: Neutral
Formula: C₁₆H₁₂N₂O₂S

SMILES:

s1cc(nc1-c1cccnc1)-c1cc2OCCOc2cc1

InChI:

InChI=1/C16H12N2O2S/c1-2-12(9-17-5-1)16-18-13(10-21-16)11-3-4-14-15(8-11)20-7-6-19-14/h1-5,8-10H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9829 kcal/mol

Physical Properties
Molecular Weight: 296.35 g/mol	logS: -4.32681	SlogP: 3.6433	Reactive groups: 0

Topological Properties
Globularity: 0.00863682	Sterimol/B1: 2.91742	Sterimol/B2: 2.9808	Sterimol/B3: 4.0154
Sterimol/B4: 5.52981	Sterimol/L: 16.6398

Surface and Volume Properties
Accessible surface: 511.833	Positive charged surface: 326.723	Negative charged surface: 185.11	Volume: 268.125
Hydrophobic surface: 464.295	Hydrophilic surface: 47.538

Pharmacophoric Properties
Hydrogen bond donors: 0	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.