MMsINC Database Search


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MMsINC code: MMs00138760

Type: Neutral
Formula: C₁₆H₁₂N₄S₂

SMILES:

s1cccc1-c1c2c(sc1)ncnc2NCc1ncccc1

InChI:

InChI=1/C16H12N4S2/c1-2-6-17-11(4-1)8-18-15-14-12(13-5-3-7-21-13)9-22-16(14)20-10-19-15/h1-7,9-10H,8H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1904 kcal/mol

Physical Properties
Molecular Weight: 324.432 g/mol	logS: -5.372	SlogP: 4.6933	Reactive groups: 0

Topological Properties
Globularity: 0.096645	Sterimol/B1: 2.42296	Sterimol/B2: 4.71116	Sterimol/B3: 4.79579
Sterimol/B4: 6.20565	Sterimol/L: 14.2287

Surface and Volume Properties
Accessible surface: 513.951	Positive charged surface: 291.971	Negative charged surface: 216.585	Volume: 290.875
Hydrophobic surface: 424.909	Hydrophilic surface: 89.042

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.