MMsINC Database Search


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MMsINC code: MMs01243871

Type: Neutral
Formula: C₁₈H₁₆N₄OS

SMILES:

s1c(C(=O)Nc2cccnc2)c(nc1NCC=C)-c1ccccc1

InChI:

InChI=1/C18H16N4OS/c1-2-10-20-18-22-15(13-7-4-3-5-8-13)16(24-18)17(23)21-14-9-6-11-19-12-14/h2-9,11-12H,1,10H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5225 kcal/mol

Physical Properties
Molecular Weight: 336.419 g/mol	logS: -4.40889	SlogP: 4.0553	Reactive groups: 0

Topological Properties
Globularity: 0.0451056	Sterimol/B1: 2.8934	Sterimol/B2: 3.44683	Sterimol/B3: 3.95395
Sterimol/B4: 8.579	Sterimol/L: 17.3952

Surface and Volume Properties
Accessible surface: 605.926	Positive charged surface: 377.515	Negative charged surface: 228.412	Volume: 318.625
Hydrophobic surface: 466.681	Hydrophilic surface: 139.245

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.