MMsINC Database Search


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MMsINC code: MMs02650449

Type: Neutral
Formula: C₁₄H₁₀N₂O₂S

SMILES:

s1cc(nc1-c1ccncc1)-c1cc(O)c(O)cc1

InChI:

InChI=1/C14H10N2O2S/c17-12-2-1-10(7-13(12)18)11-8-19-14(16-11)9-3-5-15-6-4-9/h1-8,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5792 kcal/mol

Physical Properties
Molecular Weight: 270.312 g/mol	logS: -3.35331	SlogP: 3.2833	Reactive groups: 0

Topological Properties
Globularity: 0.00280686	Sterimol/B1: 2.18438	Sterimol/B2: 2.34398	Sterimol/B3: 3.32902
Sterimol/B4: 5.92029	Sterimol/L: 15.3803

Surface and Volume Properties
Accessible surface: 471.083	Positive charged surface: 274.101	Negative charged surface: 196.982	Volume: 242.5
Hydrophobic surface: 346.206	Hydrophilic surface: 124.877

Pharmacophoric Properties
Hydrogen bond donors: 2	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.