MMsINC Database Search


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MMsINC code: MMs00386805

Type: Neutral
Formula: C₁₅H₉N₃S

SMILES:

s1c2c(nc1/C(=C\c1ncccc1)/C#N)cccc2

InChI:

InChI=1/C15H9N3S/c16-10-11(9-12-5-3-4-8-17-12)15-18-13-6-1-2-7-14(13)19-15/h1-9H/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6625 kcal/mol

Physical Properties
Molecular Weight: 263.324 g/mol	logS: -3.43083	SlogP: 3.75548	Reactive groups: 0

Topological Properties
Globularity: 9.19375e-08	Sterimol/B1: 2.18452	Sterimol/B2: 2.18548	Sterimol/B3: 4.07568
Sterimol/B4: 4.717	Sterimol/L: 16.1481

Surface and Volume Properties
Accessible surface: 485.036	Positive charged surface: 254.159	Negative charged surface: 230.877	Volume: 248.875
Hydrophobic surface: 392.132	Hydrophilic surface: 92.904

Pharmacophoric Properties
Hydrogen bond donors: 0	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.