MMsINC Database Search


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MMsINC code: MMs00497484

Type: Neutral
Formula: C₁₈H₁₄N₄OS

SMILES:

s1c2nc(ccc2c(N)c1C(=O)Nc1cc2c(nc1)cccc2)C

InChI:

InChI=1/C18H14N4OS/c1-10-6-7-13-15(19)16(24-18(13)21-10)17(23)22-12-8-11-4-2-3-5-14(11)20-9-12/h2-9H,19H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8557 kcal/mol

Physical Properties
Molecular Weight: 334.403 g/mol	logS: -5.13739	SlogP: 3.98742	Reactive groups: 0

Topological Properties
Globularity: 0.00952997	Sterimol/B1: 2.36153	Sterimol/B2: 2.80152	Sterimol/B3: 3.38505
Sterimol/B4: 5.36498	Sterimol/L: 19.2377

Surface and Volume Properties
Accessible surface: 561.574	Positive charged surface: 320.76	Negative charged surface: 230.661	Volume: 304.5
Hydrophobic surface: 443.884	Hydrophilic surface: 117.69

Pharmacophoric Properties
Hydrogen bond donors: 2	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.