MMsINC Database Search


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MMsINC code: MMs01976667

Type: Neutral
Formula: C₁₇H₁₂N₂S

SMILES:

s1cc(nc1-c1c2c([nH]c1)cccc2)-c1ccccc1

InChI:

InChI=1/C17H12N2S/c1-2-6-12(7-3-1)16-11-20-17(19-16)14-10-18-15-9-5-4-8-13(14)15/h1-11,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2335 kcal/mol

Physical Properties
Molecular Weight: 276.363 g/mol	logS: -5.62525	SlogP: 4.9584	Reactive groups: 0

Topological Properties
Globularity: 1.19067e-06	Sterimol/B1: 2.17594	Sterimol/B2: 2.19406	Sterimol/B3: 3.76806
Sterimol/B4: 4.90267	Sterimol/L: 16.7028

Surface and Volume Properties
Accessible surface: 502.643	Positive charged surface: 236.54	Negative charged surface: 260.351	Volume: 266
Hydrophobic surface: 441.332	Hydrophilic surface: 61.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.