MMsINC Database Search


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MMsINC code: MMs00083504

Type: Neutral
Formula: C₁₇H₁₂N₂OS

SMILES:

s1cc(nc1-c1ccc(O)cc1)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H12N2OS/c20-12-7-5-11(6-8-12)17-19-16(10-21-17)14-9-18-15-4-2-1-3-13(14)15/h1-10,18,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5467 kcal/mol

Physical Properties
Molecular Weight: 292.362 g/mol	logS: -5.2633	SlogP: 4.664	Reactive groups: 0

Topological Properties
Globularity: 0.00141821	Sterimol/B1: 2.17315	Sterimol/B2: 2.208	Sterimol/B3: 2.45057
Sterimol/B4: 7.83709	Sterimol/L: 15.3544

Surface and Volume Properties
Accessible surface: 511.88	Positive charged surface: 240.709	Negative charged surface: 259.813	Volume: 271.5
Hydrophobic surface: 392.712	Hydrophilic surface: 119.168

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.