MMsINC Database Search


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MMsINC code: MMs01393728

Type: Neutral
Formula: C₁₈H₁₄N₄S

SMILES:

s1cccc1CNc1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C18H14N4S/c1-2-8-16-15(7-1)18(20-12-14-6-4-10-23-14)22-17(21-16)13-5-3-9-19-11-13/h1-11H,12H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7776 kcal/mol

Physical Properties
Molecular Weight: 318.404 g/mol	logS: -5.24423	SlogP: 4.6318	Reactive groups: 0

Topological Properties
Globularity: 0.0276718	Sterimol/B1: 2.81019	Sterimol/B2: 3.36583	Sterimol/B3: 3.84813
Sterimol/B4: 9.75669	Sterimol/L: 16.2058

Surface and Volume Properties
Accessible surface: 563.16	Positive charged surface: 314.713	Negative charged surface: 237.376	Volume: 301
Hydrophobic surface: 504.937	Hydrophilic surface: 58.223

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.