MMsINC Database Search


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MMsINC code: MMs00993352

Type: Neutral
Formula: C₁₆H₁₂N₄OS

SMILES:

s1cccc1CNC1=NN2C(=Nc3c(cccc3)C2=O)C=C1

InChI:

InChI=1/C16H12N4OS/c21-16-12-5-1-2-6-13(12)18-15-8-7-14(19-20(15)16)17-10-11-4-3-9-22-11/h1-9H,10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4109 kcal/mol

Physical Properties
Molecular Weight: 308.365 g/mol	logS: -4.69395	SlogP: 3.1734	Reactive groups: 0

Topological Properties
Globularity: 0.0195964	Sterimol/B1: 2.77847	Sterimol/B2: 3.34558	Sterimol/B3: 3.86532
Sterimol/B4: 6.49781	Sterimol/L: 18.0723

Surface and Volume Properties
Accessible surface: 537.726	Positive charged surface: 274.177	Negative charged surface: 263.549	Volume: 277.375
Hydrophobic surface: 444.3	Hydrophilic surface: 93.426

Pharmacophoric Properties
Hydrogen bond donors: 1	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.