MMsINC Database Search


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MMsINC code: MMs03109905

Type: Neutral
Formula: C₁₆H₁₅N₃S

SMILES:

s1cccc1CNc1ncncc1-c1ccccc1C

InChI:

InChI=1/C16H15N3S/c1-12-5-2-3-7-14(12)15-10-17-11-19-16(15)18-9-13-6-4-8-20-13/h2-8,10-11H,9H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1634 kcal/mol

Physical Properties
Molecular Weight: 281.383 g/mol	logS: -4.87033	SlogP: 4.39202	Reactive groups: 0

Topological Properties
Globularity: 0.211756	Sterimol/B1: 2.36251	Sterimol/B2: 5.2388	Sterimol/B3: 5.84737
Sterimol/B4: 6.80769	Sterimol/L: 12.4768

Surface and Volume Properties
Accessible surface: 511.291	Positive charged surface: 299.201	Negative charged surface: 210.176	Volume: 275.375
Hydrophobic surface: 442.596	Hydrophilic surface: 68.695

Pharmacophoric Properties
Hydrogen bond donors: 1	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.